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  • 251.
    Nicholls, Ian A.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences. Uppsala University.
    Shoravi, Siamak
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Orozovic, Kanita
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Olsson, Gustaf D.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Synthetic Neuraminidases: Nanostructured Materials for Environmental Monitoring2011In: Ecohealth, vol. 7, Supplement 1, Springer, 2011, Vol. 7, p. S97-S97Conference paper (Refereed)
    Abstract [en]

    The risks to society associated with the spread of new strains of influenza with human pathogenicity, or with impact on agricultureare significant. Our capacity to challenge the threat of the virus is dependent upon our ability to develop new vaccines, and upon ouraccess to effective virus-targeted small molecule pharmaceuticals. The current primary small molecule weapons oseltamivir(Tamiflu) and zanamivir (Relenza) currently form our last line of defence against this virus. More recently, the identification ofstrains resistant to (in particular) drugs targeting neuraminidase has awoken serious concern. Equally as worrying is the clearevidence of the presence of these substances in the World’s water systems which has now come forth. Collectively, this makes thedevelopment of techniques giving us better insight into the virus and antiviral agents a priority. Robust methods for the rapid andsensitive determination of these substances are required, especially as the monitoring methods should be able to withstand therigours of environments not normally conducive to biomacromolecules (temperature, toxic substances etc) e.g. antibodies.Advanced materials fulfilling these requirements can be obtained by Molecular Imprinting, which is a technique forproducing highly selective synthetic receptors for biochemical and chemical structures in synthetic polymers. The polymerscontain nano-structured cavities that are of complementary functional and structural character to predetermined target.The technique entails the judicious selection of a monomer or monomer mixture with chemical functionality comple-mentary to that of the imprint species (template). The complementary interacting functionalities (reversible covalent ornon-covalent) form predictable solution structures, which after polymerisation in the presence of a suitable cross linkingagent and removal of the template lead to the defining of recognition sites of complementary steric and functionaltopography to the template molecule. These sites give selective recognition of the template. Furthermore, by analogy tocatalytic antibody production, using transition state analogues as templates yields synthetic enzymes.Synthetic polymers with neuraminidase-like behaviour have been designed through the screening of candidate polymersystems using a combination of molecular dynamics and NMR studies. The characterisation of the resulting materials hasdemonstrated systems with selectivity for the targeted antiviral agents. Our studies illustrate the potential of these uniquenanostructured materials for the monitoring of these antiviral agents in the environment, which is an important aspect inefforts aimed at limiting the development of resistant strains, and as a tool for policy makers.

  • 252.
    Nicholls, Ian A.
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Wiklander, Jesper G.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Towards Peptide and Protein Recognition by Antibody Mimicking Synthetic Polymers – Background, State of the Art, and Future Outlook2020In: Australian journal of chemistry (Print), ISSN 0004-9425, E-ISSN 1445-0038, Vol. 73, no 4, p. 300-306Article, review/survey (Refereed)
    Abstract [en]

    Antibody–peptide/protein interactions are instrumental for many processes in the pharmaceutical and biotechnology industries and as tools for biomedical and biochemical research. The recent development of molecularly imprinted polymer nanoparticles displaying antibody-like recognition of peptides and proteins offers the possibility for substituting antibodies with these robust materials for applications where the structural integrity and function of antibodies is compromised by temperature, pH, solvent, etc. The background to the development of this class of antibody-mimicking material and the state-of-the-art in their synthesis and application is presented in this review.

  • 253.
    Nicholls, Ian Alan
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Piletsky, Sergey A.
    Chen, Biening
    Chianella, Iva
    Turner, Anthony P. F.
    Thermodynamic considerations and the use of molecular modeling as a tool for predicting MIP performance2005In: Molecularly imprinted materials: science and technology / [ed] Mingdi Yan and Olof Ramström, New York: Marcel Dekker, 2005, 1, p. 363-393Chapter in book (Other academic)
  • 254.
    Nicolau, Dan V., Jr.
    et al.
    Univ Calif Berkeley,USA ; Mol Sense Ltd, UK.
    Lard, Mercy
    Lund University.
    Korten, Till
    Tech Univ Dresden, Germany ; Max Planck Inst Mol Cell Biol & Genet, Germany.
    van Delft, Falco C. M. J. M.
    Philips Res MiPlaza & Philips Innovat Serv, Netherlands.
    Persson, Malin
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Bengtsson, Elina
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Månsson, Alf
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Diez, Stefan
    Tech Univ Dresden, Germany ; Max Planck Inst Mol Cell Biol & Genet, Germany.
    Linke, Heiner
    Lund University.
    Nicolau, Dan V.
    Univ Liverpool, UK ; McGill Univ, Canada.
    REPLY TO EINARSSON: The computational power of parallel network exploration with many bioagents2016In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 113, no 23, p. E3188-E3188Article in journal (Refereed)
  • 255.
    Nicolau, Dan V., Jr.
    et al.
    University of California, USA ; Molecular Sense, Ltd., UK.
    Lard, Mercy
    Lund University.
    Korten, Till
    Technische Universität Dresden, Germany ; Max Planck Institute of Molecular Cell Biology and Genetics, Germany.
    van Delftf, Falco C. M. J. M.
    Philips Research MiPlaza, The Netherlands ; Philips Innovation Services, The Netherlands.
    Persson, Malin
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Bengtsson, Elina
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Månsson, Alf
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Diez, Stefan
    Technische Universität Dresden, Germany ; Max Planck Institute of Molecular Cell Biology and Genetics, Germany.
    Linke, Heiner
    Lund University.
    Nicolau, Dan V.
    University of Liverpool, UK ; McGill University, Canada.
    Parallel computation with molecular-motor-propelled agents in nanofabricated networks2016In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 113, no 10, p. 2591-2596Article in journal (Refereed)
    Abstract [en]

    The combinatorial nature of many important mathematical problems, including nondeterministic-polynomial-time (NP)-complete problems, places a severe limitation on the problem size that can be solved with conventional, sequentially operating electronic computers. There have been significant efforts in conceiving parallel-computation approaches in the past, for example: DNA computation, quantum computation, and microfluidics-based computation. However, these approaches have not proven, so far, to be scalable and practical from a fabrication and operational perspective. Here, we report the foundations of an alternative parallel-computation system in which a given combinatorial problem is encoded into a graphical, modular network that is embedded in a nanofabricated planar device. Exploring the network in a parallel fashion using a large number of independent, molecular-motor-propelled agents then solves the mathematical problem. This approach uses orders of magnitude less energy than conventional computers, thus addressing issues related to power consumption and heat dissipation. We provide a proof-of-concept demonstration of such a device by solving, in a parallel fashion, the small instance {2, 5, 9} of the subset sum problem, which is a benchmark NP-complete problem. Finally, we discuss the technical advances necessary to make our system scalable with presently available technology.

  • 256.
    Nielsen, Katrine
    et al.
    Technical University of Denmark, Denmark.
    Mikkelsen, Peter Steen
    Technical University of Denmark, Denmark.
    Eriksson, Eva
    Technical University of Denmark, Denmark.
    Removal of stormwater particulates by disc filter technology2013In: Presented at the 8th International Conference on Planning and Technologies for Sustainable Urban Water Management, Lyon, France, June 23-27, 2013, 2013Conference paper (Other academic)
    Abstract [en]

    The trend in the Danish society is toward disconnection of stormwater from the combined sewers and, where needed, local treatment using the best available technologies (BAT). The aim here was to assess a fast filtration technology for removal of particulate matter in stormwater with an emphasis on colloidal and nanosized particles. During the project period it rained 8.5 % of the time and the average daily rainfall was 2.9 mm/day. Based on three individual storm events it was found that 95 % of the particles were <10 µm. The nanosized particles (0.01-1.2 µm) were found to be anionic charged and in the size-range of 100 nm. The physical treatment of particle filtration at 10 µm was inadequate to remove the small particles identified in this project. Coagulation with a cationic coagulant and subsequently flocculation is suggested as process improvements technologies.

  • 257.
    Nielsen, Katrine
    et al.
    Technical University of Denmark, Denmark.
    Mørch-Madsen, Andreas
    Technical University of Denmark, Denmark.
    Mikkelsen, Peter Steen
    Technical University of Denmark, Denmark.
    Eriksson, Eva
    Technical University of Denmark, Denmark.
    Nano- and microparticles and associated pollutants in stormwater runoff: effects of disc filtration with and without flocculant addition2014In: Specialist Conference. Advances in particle science and separation: from mm to nm scale and beyond: proceedings, IWA Publishing , 2014, p. 1-11Conference paper (Refereed)
    Abstract [en]

    Danish municipalities work towards separating stormwater and sewage. But stormwater runoff may be heavily polluted and therefore it is needed to find Best Available Technologies (BAT) to source separate and treat stormwater before discharge into surface waters. The aim here was to determine the sizes of particles found in stormwater from roads and to evaluate the use of a cationic organic flocculant to increase the size of the particles and thereby increase the removal efficiency of a 10 μm disc filter. The samples were collected in connection with a project testing a pilot scale disc filter for treating stormwater runoff. The micro-sized particles were found to be mainly 2.1-19 μm in diameter and nano-sized particles were also observed (86-228 nm). Although the flocculant increased the observed volume of the micro-sized particles by 46%, the majority of the particles where still < 10 μm. Partial removal of particle-associate polycyclic aromatic hydrocarbons was confirmed.

  • 258.
    Nilsson Ekdahl, Kristina
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Lambris, JD
    Elwing, H
    Ricklin, D
    Nilsson, Per H.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Teramura, Y
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nilsson, Bo
    Innate immunity activation on biomaterial surfaces: A mechanistic model and coping strategies2011In: Advanced Drug Delivery Reviews, ISSN 0169-409X, E-ISSN 1872-8294, Vol. 63, no 12, p. 1042-1050Article, review/survey (Refereed)
    Abstract [en]

    When an artificial biomaterial (e.g., a stent or implantable pump) is exposed to blood, plasma proteins immediately adhere to the surface, creating a new interface between the biomaterial and the blood. The recognition proteins within the complement and contact activation/coagulation cascade systems of the blood will be bound to, or inserted into, this protein film and generate different mediators that will activate polymorphonuclear leukocytes and monocytes, as well as platelets. Under clinical conditions, the ultimate outcome of these processes may be thrombotic and inflammatory reactions, and consequently the composition and conformation of the proteins in the initial layer formed on the surface will to a large extent determine the outcome of a treatment involving the biomaterial, affecting both the functionality of the material and the patient's life quality. This review presents models of biomaterial-induced activation processes and describes various strategies to attenuate potential adverse reactions by conjugating bioactive molecules to surfaces or by introducing nanostructures.

  • 259.
    Nilsson, Sofia M. E.
    et al.
    Univ Helsinki, Finland.
    Suriyanarayanan, Subramanian
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Kathiravan, Suppan
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Yli-Kauhaluoma, Jari
    Univ Helsinki, Finland.
    Kotiaho, Tapio
    Univ Helsinki, Finland.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Enantioselective hyperporous molecularly imprinted thin film polymers2019In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 9, no 58, p. 33653-33656Article in journal (Refereed)
    Abstract [en]

    Significant enantioselective recognition has been achieved through the introduction of long range ordered and highly interconnected 300 nm diameter pores in molecularly imprinted polymer matrices.

  • 260.
    Nordström, Sophie
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Produktutveckling av recepturen gällande gluten- och laktosfritt knäckebröd med avsikt att bli förstahandsval vid inköp till storhushåll:  2011Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [sv]

    Prevalensen för den autoimmuna sjukdomen glutenintolerans, celiaki, är 1 av 100 personer i Sverige. Personer med celiaki tål inte proteinkomplexet gluten som finns i sädesslagen vete, råg och korn. Syftet med examensarbetet var att utveckla recepturen för ett gluten- och laktosfritt knäckebröd för avsikt att bli förstahandsvalet vid inköp till storhushåll. Olika ingredienser provbakades utifrån ett grundrecept och en egenkomponerad glutenfri mjölmix utformades och provbakades. Analyserna som utfördes var vattenhaltsbestämning, fiberhaltsbestämning, jäshöjd samt sensorisk analys på knäckebröden. Den optimala vattenhalten i knäckebröd analyserades vara 5,5 %. Den sensoriska analysen utfördes på fyra olika recept med knäckebröd innehållandes grovmix med och utan 1 % johannesbrödmjöl samt knäckebröd innehållandes en egenkomponerad mjölmix, 2 % husk samt 98% glutenfri lågproteinmix, med och utan 1 % johannesbrödmjöl samt fibertillsatsen nutriose®. Testpanelen föredrog knäckebröd innehållandes grovmix avseende parametrarna "smak", "sälta" och "färg". Knäckebröd innehållandes nutriose® var det krispigaste knäckebrödet enligt den sensoriska analysen. Vid examensarbetets slut erhölls inget färdigställt recept, det krävs fler provbakningar samt mer omfattande sensoriska analyser för att kunna lansera produkten.

  • 261. Norell, M S
    et al.
    Andersson, Håkan S.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Theophylline molecularly imprinted polymer dissociation kinetics: A novel sustained release drug dosage mechanism1998In: Journal of Molecular Recognition, Vol. 11, p. 98-102Article in journal (Refereed)
  • 262.
    Nyqvist, Hannes
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    En jämförelse mellan två immunokemiska metoder vid analys av NT-proBNP i plasma2016Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    NT-proBNP is a biproduct derived from the synthesis of BNP, a synthesis stimulated when cardiomyocytes are stretched such as in heart failure. Heart failure is defined as the hearts inability to supply the blood volume the body acquires. It is advantageous to monitor changes for adequate treatment. NT-proBNP has proven to be an excellent marker for this purpose. The purpose of the study was to compare the two immunochemical methods for measuring NT-proBNP: Roche Elecsys proBNP II analyzed with Cobas e601 and Siemens IMMULITE 2000 NT-proBNP analyzed with IMMULITE 2000 XPi. For this comparison 60 lithium heparin plasma samples from 36 men (60 – 90 years old) and 24 women (65 – 94 years old) was used. IMMULITE 2000 XPi served as the reference method. Results from the assays were compared in a correlation diagram, which indicated good correlation (R: 0.98). Cobas e601 yielded results on average 17.4 % lower than the reference method. A paired t test was used to prove significant diference at 95 % confidence level between the methods on a 95 % confidence level. Precision regarding Roche Elecsys proBNP II, based on measurings of plasma with low and high analyte concentration, 25 replicates one day and 5 replicates 4 days gave imprecisions <3 % (CV%). Reference method imprecision (CV%) <5 % was calculated from control analysis. Good correlation between the two methods and lower imprecision when using proBNP II indicate that Cobas e601 can be used.

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  • 263.
    Ogsäter, Jens
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    The breakdown of ascorbic acid at different temperatures and amounts of dissolved oxygen in orange juice2014Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    Vitamin C is an essential water soluble vitamin found mainly in fruits, vegetables and their derivatives. Orange juice is a popular thirst quencher and a convenient way to reach the daily recommended intake of vitamin C. The aim of this thesis was to determine how the vitamin C content in orange juice is affected by storage temperature and oxygen content in the product. Bottles of orange juice were stored at different temperatures. Regular orange juice was compared to juice where dissolved oxygen in product water had been decreased before mixing the juice. One other aim was to determine the efficiency of a stress test room where a higher temperature was supposed to simulate longer storage time. The study showed a larger non-linear loss of vitamin C over time in the bottles stored at the higher temperatures. The samples with less dissolved oxygen showed a higher vitamin C content after five and six months of storage in room temperature. For a storage time up to one week the loss of vitamin C in the stress test does not appear to be equal to the corresponding storage time in room temperature.KeywordsOrange juice,

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  • 264.
    Ohlson, Sten
    et al.
    Gambro Lundia AB.
    Glad, M
    Larsson, P O
    Recent Advances in High Performance Liquid Affinity Chromatography (HPLAC)1983In: Affinity Chromatography and Biological Recognition / [ed] Irwin Chaiken, Meir Wilchek & Indu Parikh, London: Academic Press, 1983, p. 241-250Chapter in book (Other academic)
  • 265.
    Ohlson, Sten
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Nanyang Technol Univ, Singapore.
    Kaur, Jagjit
    Nanyang Technol Univ, Singapore.
    Raida, Manfred
    Natl Univ Singapore, singapore.
    Niss, Ulf
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Bengala, Tim
    Nanyang Technol Univ, Singapore.
    Drum, Chester Lee
    Natl Univ Hlth Syst, Singapore ; Natl Univ Singapore, Singapore ; Agcy Sci Technol & Res, Singapore.
    Boehm, Bernhard
    Nanyang Technol Univ, Singapore ; Imperial Coll London, UK ; Ulm Univ, Germany.
    Torres, Anthony R.
    Prot Enrichment Technol LLC, USA.
    Direct analysis - no sample preparation - of bioavailable cortisol in human plasma by weak affinity chromatography (WAC)2017In: Journal of chromatography. B, ISSN 1570-0232, E-ISSN 1873-376X, Vol. 1061, p. 438-444Article in journal (Refereed)
    Abstract [en]

    Pre-analytical treatment of blood plasma is a time consuming and often rate limiting step in the workflow of LC/MS analysis. We present in this pilot study a new approach for quantitative LC/MS based on weak affinity chromatography (WAC) of crude plasma. The steroid hormone cortisol was selected as a clinically relevant biomarker, as it currently requires extensive pre-analytical preparation. A WAC unit with saturating, immobilized albumin as a prototypic weak binder was used in combination with an ion-funnel MS/MS detector to perform zonal affinity chromatography of cortisol directly from a plasma sample, followed by quantitative multiple reaction monitoring (MRM). This procedure also allowed us to determine the amount of bioavailable cortisol in the clinical plasma sample which is of significant therapeutic interest. This WAC-MS approach showed an excellent correlation (R-2 = 0.86 (P < 0.0001 (highly significant); n = 60) with a state-of-the-art, clinical competitive immunoassay procedure for plasma cortisol analysis. With integration of WAC into LC/MS workflow, it may be possible to both accelerate and improve assay performance by eliminating the sample extraction step. Preliminary data with other steroid hormones indicate that WAC-MS can be applied to various biomolecules using a plasma transport protein such as albumin.

  • 266.
    Ohlsson, Anna
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Comparison of flavour compounds in juices from different blackcurrant varieties2009Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
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  • 267.
    Ohlström, Sanna
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Betain, kolin och protein i baljväxter från Öland med olika skördeår2017Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
  • 268.
    Olofsson, Linus
    et al.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Söderberg, Pernilla
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Ankarloo, Jonas
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Nicholls, Ian Alan
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Phage display screening in low dielectric media2008In: Journal of Molecular Recognition, ISSN 0952-3499, E-ISSN 1099-1352, Vol. 21, no 5, p. 330-337Article in journal (Refereed)
    Abstract [en]

    Here we report the first application of phage display screening in low dielectric media. Two series of phage clones with affinity for α-chymotrypsin (CT) were selected from a Ph.D.TM-C7C library, using either a buffer or acetonitrile in buffer (50%, v/v). The affinity of lysates, individual clones or selected cyclic peptides for the enzyme was studied by examining their influence on CT activity. Peptides displayed on phage selected in buffer provided significant protection from enzyme autolysis resulting in marked increase in CT activity (>100%). Phage selected in ACN provided some, albeit weak, protection from the detrimental influence on CT from ACN. In conclusion, the results demonstrate the potential for the application of phage display screening protocols to targets in media of low dielectricity.

  • 269.
    Olofsson Nordin, Alva
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Utveckling och utvärdering av tofu delvis tillverkad av svenska baljväxter2018Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
  • 270.
    Olsson, Anna
    Växjö University, Faculty of Mathematics/Science/Technology, School of Technology and Design.
    Bedömningspraktik inom kemiundervisning på gymnasiet2007Independent thesis Basic level (professional degree), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    The focus in this report is assessment practice in chemistry education in upper secondary schools. Statements from interviewed teachers point to that assessment is thought of as an important task, is used in both formative and summative purposes and takes long time. Written exams, lab-reports and activity during lessons often are the most important aspects for the mark, but many factors and other activities are also considered. One of five teachers specified projects, like literature studies, to be of importance for the mark and assessed these based on oral presentations. When assessing, the teachers use national goal-referenced criteria and local or personal criteria, based on the national. The Swedish Board of Education recommends the use of rubrics, with beforehand formulated criteria and quality level descriptions. This is not mentioned as being used and neither are local educational plans. The result shows a frustration over the difficulty to interpret the mark criteria that is considered to result in differences in assessments among teachers.

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  • 271.
    Olsson, Gustaf D.
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Schillinger, Eric
    Sellergren, Börje
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Theoretical Studies of 17-beta-Estradiol-Imprinted Prepolymerization Mixtures: Insights Concerning the Roles of Cross-Linking and Functional Monomers in Template Complexation and Polymerization2013In: Industrial & Engineering Chemistry Research, ISSN 0888-5885, E-ISSN 1520-5045, Vol. 52, no 39, p. 13965-13970Article in journal (Refereed)
    Abstract [en]

    In this study, computational methods were employed in efforts to elucidate physical mechanisms underlying the ligand selectivity of polymeric sorbents produced through the molecular imprinting of 17-beta-estradiol. Previous computational and experimental studies had identified candidate systems applicable to the development of synthetic polymeric receptors for the detection and possible removal of pollutants with endocrine-disrupting properties. Here we present a series of comprehensive molecular dynamics studies of candidate molecular imprinting prepolymerization systems. The results from the studies highlight the role of the cross-linker and the importance of the interplay between functionalities of the various monomers employed in template complexation. The significance of these results for future studies is discussed.

  • 272.
    Olsson, Gustaf D.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Shoravi, Siamak
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Wiklander, Jesper G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Mechanisms Underlying Molecularly Imprinted Polymer Molecular Memory and The Role of Crosslinker: Resolving Debate on the Nature of Template Recognition in Phenylalanine Anilide Imprinted Polymers2012In: Journal of Molecular Recognition, ISSN 0952-3499, E-ISSN 1099-1352, Vol. 25, no 2, p. 69-73Article in journal (Refereed)
    Abstract [en]

    A series of molecular dynamics simulations of prepolymerization mixtures for phenylalanine anilide imprinted co-(ethylene glycol dimethacrylate-methacrylic acid) molecularly imprinted polymers have been employed to investigate the mechanistic basis for template selective recognition in these systems. This has provided new insights on the mechanisms underlying template recognition, in particular the significant role played by the crosslinking agent. Importantly, the study supports the occurrence of template self-association events that allows us to resolve debate between the two previously proposed models used to explain this system's underlying recognition mechanisms. Moreover, the complexity of the molecular level events underlying template complexation is highlighted by this study, a factor that should be considered in rational molecularly imprinted polymer design, especially with respect to recognition site heterogeneity.

  • 273.
    Olsson, Gustaf D.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Wiklander, Jesper G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Mechanism of Phenylalanine Anilide Molecularly Imprinted Polymer - Template Recognition: The Role of Template Dimerization2010Conference paper (Refereed)
    Abstract [en]

    It is now widely accepted that the recognition properties of a MIP are derived from molecular level events present during the prepolymerization stage.1 Studies regarding the nature and extent of template complexation during this stage should therefore yield valuable information regarding the template recognition properties of the final MIP. One method of great potential for illuminating molecular level details in this area of MIP research is molecular dynamics (MD).2 MD simulations enable studies of molecular-level events in MIP prepolymerization mixtures.

    Phenylalanine anilide (PA) is a molecule that has been extensively used as a template in a series of seminal molecular imprinting studies.3-5 In an effort to elucidate the origin to the imprinting effect, Sellergren, Lepistö and Mosbach proposed that selective high-affinity sites in the PA-MIP were based on functional monomer-template complexation of a 2:1 stoichiometry.3 In a follow-up study, Katz and Davis presented results that revealed further information regarding the origin of recognition in PA-MIPs.5 It was suggested that the template recognition sites were based on functional monomer-template complexes of 1:1 stoichiometry, and also that the formation of higher order template-template complexes has important effects on the final PA-MIP recognition properties. In light of this conjecture and several more recent studies highlighting the diversity of template complexation mechanisms in prepolymerization mixtures, have pointed at the complexity and diversity in the ensemble of complexes leading to the final “molecular memory”.

    Here we present the novel insights into the molecular basis for PA-MIP template recognition derived from a series of MD simulations of the PA-MIP prepolymerisation systems. Data support the presence of PA-PA complexes and that the most statistically prevalent stoichiometry functional monomer-PA complexes was 1:1. The role of cross-linker is also discussed. This study highlights the potential of all component MD studies for rational MIP design.

     

    (1)      Alexander, C.; Andersson, H.S.; Andersson, L.I.; Ansell, R.J.; Kirsch, N.; Nicholls, I.A.; O'Mahony, J.; Whitcombe, M.J.  Molecular imprinting science and technology: A survey of the literature for the years up to and including 2003. Journal of Molecular Recognition 2006, 19, 106-180.

    (2)      Nicholls, I.A.; Andersson, H.S.; Charlton, C; Henschel, H.; Karlsson, B.C.G.; Karlsson, J.G.; O’Mahony, J.; Rosengren, A.M.; Rosengren, J.K.; Wikman, S. Theoretical and computational stratgies for rational molecularly imprinted polymer design. Biosensors and Bioelectronics 2009, 25, 543-552

    (3)      Sellergren, B.; Lepistoe, M.; Mosbach, K.. Highly enantioselective and substrate-selective polymers obtained by molecular imprinting utilizing noncovalent interactions. NMR and chromatographic studies on the nature of recognition. Journal of American Chemical Society 1988, 110, 5853-5860

    (4)      Sellergren, B.. Molecular imprinting by noncovalent interactions: Tailor-made chiral stationary phases of high selectivity and sample load capacity. Chirality 1989, 1, 63-68

    (5)      Katz, A.; Davis, M.E. Investigations into the mechanism of molecular recognition with imprinted polymers. Macromolecules 1999, 32, 4113-4121

  • 274.
    Olsson, Gustaf D.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Wiklander, Jesper G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Shoravi, Siamak
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    The nature and extent of interactions in phenylalanine anilide molecularly imprinted polymer prepolymerisation mixtures: a new model for the basis for ligand-selective recognition2010Conference paper (Refereed)
    Abstract [en]

    In this work, classical molecular dynamics (MD) simulations have been used to provide unique insights on the nature and extent of intermolecular interactions present in a phenylalanine anilide (PA) molecularly imprinted polymers (MIP) prepolymerization mixture.

    Molecular Imprinting is a technique for producing highly selective synthetic receptors for a predetermined molecular structure, and involves the formation of cavities in a synthetic polymer matrix that are of complementary functional and structural character to a template molecule.1 It is generally accepted that the recognition properties of a MIP is a product of the interactions between monomers and template during the prepolymerization stage. Accordingly, studies of the nature and extent of the interactions present in prepolymerization mixtures, in patricular those involving template, should yield information which can be related to the observed recognition properties of the final MIP.

    Phenylalanine anilide MIPs have been the subject of a significant number of studies aimed at producing an understanding of the mechanisms underlying the recognition processes. Interestingly, two different models have been proposed to explain the behaviour of PA-MIPs. Studies by Sellergren et al. proposed that template selectivity, was a consequence of  the presence of a functional monomer-template complexes of 2:1 stoichiometry.2 Later, however, Katz and Davis proposed an alternative model,3 where the template (PA) recognition sites in the MIP were suggested to arise from functional monomer-template complexes of 1:1 stoichiometry in combination with the presence of higher order template-template complexes.

    To resolve this conjecture, we performed a series of MD studies, the results of which demonstrated both the presence of PA-PA self association complexes, and that the most statistically prevalent monomer-PA complex stoichiometry was of a 1:1 nature, though differetn in character from that proposed by Katz and Davis.  Moreover, the role of cross-linker in forming recognition sites was apparnet in these studies, a fact not previously considered.

     

    References

    1. Alexander C, Andersson HS, Andersson LI, Ansell RJ, Kirsh N, Nicholls IA, O’Mahony J, Whitcombe MJ. Molecular imprinting science and technology: A survey of the literature for the years up to and including 2003. Journal of Molecular Recognition 2006;19:106-180
    2. Sellergren B, Lepistö M, Mosbach K. Highly enantioselective and substrate selective polymers obtained by molecular imprinting utilizing noncovalent interactions. NMR and chromatographic studies on the nature of recognition. Journal of the American Chemical Society 1988;110:5853-5860
    3. Katz A, Davis ME. Investigations into the mechanisms of molecular recognition with imprinted polymers. Macromolecules 1999;32:4113-4121

     

  • 275.
    Olsson, Gustaf D.
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Wiklander, Jesper G.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Shoravi, Siamak
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    The Nature and Extent of Template-Template Complexation in Phenylalanine Anilide Molecularly Imprinted Polymers2010Conference paper (Refereed)
    Abstract [en]

    The molecular imprinting technique has received significant attention due to its utility in the production of synthetic polymeric materials with predetermined ligand recognition properties [1].

    It is generally accepted that the recognition properties of a molecularly imprinted polymer (MIP) is established during the prepolymerization stage. Previous investigations on the nature and extent of template prepolymerization complexation in a phenylalanine anilide (PA) MIP pointed at the complexity and diversity in the ensemble of complexes leading to the final “molecular memory”. In particular, conflicting models have been used to explain the observed molecular memory. Sellergren, Lepistö and Mosbach [2] proposed that selective, high-affinity sites in the final MIP were based on functional monomer-PA complexation of a 2:1 stoichiometry. Later, Katz and Davis [3] proposed that the template recognition sites arose due to a 1:1 functional monomer-template complex stoichiometry and that the effect of template dimerization is critical for the observed PA-MIP recognition properties.

    In this study, we have attempted to shed new light on this as yet unresolved conflict using a series of molecular dynamics (MD) simulations. Results demonstrated the presence of PA-PA complexes and that the most statistically prevalent stoichiometry of functional monomer-PA complexes was of 1:1.

    [1]             Alexander C, Andersson HS, Andersson LI, Ansell R, Kirsch N, Nicholls IA et al. Molecular imprinting science and technology: a survey of the literature for the years up to and including 2003, Journal of Molecular Recognition, 19, 106-180 (2006).

    [2]            Sellergren B, Lepistö M, Mosbach K. Highly enantioselective and substrate selective polymers obtained by molecular imprinting utilizing noncovalent interactions. NMR and chromatographic studies on the nature of recognition, Journal of the American Chemical Society, 110, 5853-5860 (1988).

    [3]             Katz A, Davis ME. Investigations into the mechanisms of molecular recognition with imprinted polymers, Macromolecules, 32, 4113-4121 (1999).

  • 276.
    Olsson, Gustaf D.
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Niedergall, Klaus
    Fraunhofer Inst Interfacial Engn & Biotechnol IGB, Germany.
    Bach, Monika
    Fraunhofer Inst Interfacial Engn & Biotechnol IGB, Germany;Univ Stuttgart, Germany.
    Karlsson, Björn C. G.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Tovar, Guenter
    Fraunhofer Inst Interfacial Engn & Biotechnol IGB, Germany;Univ Stuttgart, Germany.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Simulation of imprinted emulsion prepolymerization mixtures2015In: Polymer journal, ISSN 0032-3896, E-ISSN 1349-0540, Vol. 47, no 12, p. 827-830Article in journal (Refereed)
    Abstract [en]

    The aim of this study was to develop protocols for and evaluate the use of all-atom full system molecular dynamic (MD) simulations of emulsion systems in the development of molecularly imprinted polymers (MIPs). Here, we report on the first, to the best of our knowledge, use of all-component MD studies to simulate and evaluate MIP miniemulsion prepolymerization mixtures; in this case, the mixtures used in the synthesis of a series of MIP-nanoparticles (MIP-NPs).

  • 277.
    Olsson, Pär A. T.
    et al.
    Malmö University;Lund University.
    in't Veld, Pieter J.
    BASF SE, Germany.
    Andreasson, Eskil
    Tetra Pak, Lund.
    Bergvall, Erik
    Tetra Pak, Lund;Blekinge Institute of Technology.
    Jutemar, Elin Persson
    Tetra Pak, Lund.
    Petersson, Viktor
    Tetra Pak, Lund.
    Rutledge, Gregory C.
    MIT, USA.
    Kroon, Martin
    Linnaeus University, Faculty of Technology, Department of Mechanical Engineering.
    All-atomic and coarse-grained molecular dynamics investigation of deformation in semi-crystalline lamellar polyethylene2018In: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 153, p. 305-316Article in journal (Refereed)
    Abstract [en]

    In the present work we have performed classical molecular dynamics modelling to investigate the effects of different types of force-fields on the stress-strain and yielding behaviours in semi-crystalline lamellar stacked linear polyethylene. To this end, specifically the all-atomic optimized potential for liquid simulations (OPLS-AA) and the coarse-grained united-atom (UA) force-fields are used to simulate the yielding and tensile behaviour for the lamellar separation mode. Despite that the considered samples and their topologies are identical for both approaches, the results show that they predict widely different stress-strain and yielding behaviours. For all UA simulations we obtain oscillating stress-strain curves accompanied by repetitive chain transport to the amorphous region, along with substantial chain slip and crystal reorientation. For the OPLS-AA modelling primarily cavitation formation is observed, with small amounts of chain slip to reorient the crystal such that the chains align in the tensile direction. This force-field dependence is rooted in the lack of explicit H-H and C-H repulsion in the UA approach, which gives rise to underestimated ideal critical resolved shear stress. The computed critical resolved shear stress for the OPLS-AA approach is in good agreement with density functional theory calculations and the yielding mechanisms resemble those of the lamellar separation mode. The disparate energy and shear stress barriers for chain slip of the different models can be interpreted as differently predicted intrinsic activation rates for the mechanism, which ultimately are responsible for the observed diverse responses of the two modelling approaches.

  • 278.
    Olsson, Pär A. T.
    et al.
    Malmö University, Sweden.
    Schroder, Elsebeth
    Chalmers University of Technology, Sweden.
    Hyldgaard, Per
    Malmö University, Sweden;Chalmers University of Technology, Sweden.
    Kroon, Martin
    Linnaeus University, Faculty of Technology, Department of Mechanical Engineering.
    Andreasson, Eskil
    Tetra Pak, Sweden;Blekinge Institute of Technology, Sweden.
    Bergvall, Erik
    Tetra Pak, Sweden.
    Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers2017In: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 121, p. 234-246Article in journal (Refereed)
    Abstract [en]

    We study the stability of twin boundaries and slip in crystalline orthorhombic polyethylene by means of density functional theory (DFT), using a nonempirical, truly nonlocal density function, and by means of classical molecular dynamics (MD). The results show that, in accordance with experimental observations, there is a clear preference to chain slip over transverse slip for all considered slip planes. The activation energy for pure chain slip lies in the range 10-20 mJ/m(2) while that for transverse slip corresponds to 40-280 mJ/m(2). For the (110)-slip plane the energy landscape is non-convex with multiple potential energy minima, indicating the presence of stable stacking faults. This suggests that dissociation of perfect dislocations into partials may occur. For the two low-energy twin boundaries considered in this work, {110} and {310}, we find that the former is more stable than the latter, with ground state energies corresponding to 8.9 and 28 mJ/m2, respectively. We have also evaluated how well the empirical MD simulations with the all-atom optimized potential for liquid MD simulations (OPLS-AA) and the coarsegrained united atom (UA) potential concur with the DFT results. It is found that an all-atom potential is necessary to partially capture the gamma-surface energy landscapes obtained from the DFT calculations. The OPLS-AA predicts chain slip activation energies comparable with DFT data, while the transverse slip energy thresholds are low in comparison, which is attributed to weak close ranged monomer repulsion. Finally, we find that the H-H interaction dominates the slip activation. While not explicitly represented in the UA potential, its key role is revealed by correlating the DFT energy landscape with changes in the electron distributions and by MD simulations in which components of the OPLS-AA intermolecular potential are selectively silenced. (C) 2017 Elsevier Ltd. All rights reserved.

  • 279.
    O'Mahony, John
    et al.
    Teagasc Food Research Centre, Ireland.
    Moloney, Mary
    Teagasc Food Research Centre, Ireland.
    McCormack, Martin
    Teagasc Food Research Centre, Ireland.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Uppsala University.
    Mizaikoff, Boris
    University of Ulm, Germany.
    Danaher, Martin
    Teagasc Food Research Centre, Ireland.
    Design and implementation of an imprinted material for the exaction of the endocrine disruptor bisphenol A from milk2013In: Journal of chromatography. B, ISSN 1570-0232, E-ISSN 1873-376X, Vol. 931, p. 164-169Article in journal (Refereed)
    Abstract [en]

    This paper describes the determination of bisphenol A (BPA) in milk samples, using a novel molecularly imprinted polymer. The imprinted polymer was developed using a rational design approach, and pre-polymerization interactions were investigated using molecular dynamics simulations and X-ray crystallography. A hydroquinone-imprinted polymer was used for solid phase extraction (SPE) clean-up of samples. BPA was quantified by high performance liquid chromatography (HPLC) and fluorescence (FLD) detection. Following validation, the method described was capable of determining bisphenol A in milk down to a limit of detection of 1.32 mu g kg(-1). The method was applied to a survey (n = 27) of commercial milk products; BPA was detected in one of the samples, at a level of 176 mu g kg(-1). Test results were confirmed by a parallel UHPLC-MS/MS analytical method. This demonstrates the utility of the hydroquinone-imprinted polymer for application to selective sample clean-up and analysis of bisphenol A in milk, avoiding possible detrimental affects associated with template bleeding and without the need for expensive or difficult-to-obtain template. (C) 2013 Elsevier B.V. All rights reserved.

  • 280.
    Omerdic, Nermina
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Syreupptag i öl vid filtrering med kiselgur.2019Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    Beer is a drink that increasingly is produced in smaller brewers. For the brewers the most important is to make the beer long lasting, and that requires resources, economy and commitment. Many things can go wrong when making beer, and one concern is the oxygen levels in beer that can change its taste and character and produce off flavors that are not wanted in the product.

    In this project the levels of oxygen was measured in the beer after filtration with kisel- gur, and using different methods attempting to minimize oxygen uptake during the filtering process to insure a good quality of Nils Oscars beer.

    The results showed that there are differences in oxygen levels between all beer types when using the three methods with cold- and hot water as a narrowing water and using carbon dioxide in the kiselgur mixer.

    It would be necessary to lock at other parts of the brewing process to exclude oxygen contact with beer. By ensuring valves, pipes and lines, quality of the equipment, and exclude any contact with oxygen. There are workarounds during filtration that can be improved. Like using hot water for a longer time. It would also need a stable and prolonged solution for induction of carbon dioxide to bubble in the kiselgur mixer. The induction of carbon dioxide has been shown to minimize oxygen pick up in filtrated beer.

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  • 281.
    Oskarsson, Louise
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Söderberg, Pernilla
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Towards Phage Display-Derived Synthetic Receptors for Adenine2010Conference paper (Refereed)
    Abstract [en]

    The expression of peptides on phage coat proteins via genetic engineering was first achieved in 1985 [1] and was followed by the construction of phage display combinatorial libraries in 1990 [2].  Phage display combinatorial libraries have been used not only to find peptides that interact with various biomolecules such as receptors, antibodies, enzyme active sites, and protein surfaces, but also to find peptides with affinity for metals and plastics and with function in non-biological environments [3].

    In this study, we have challenged a cyclic heptamer phage display library with surfaces adenine functionalised surfaces with the aim of identifying peptide motifs selective for adenine. The synthesis and characterisation of surfaces, and results from phage display screening shall be presented.

     

     

    [1] Smith, G.P. Science (1985) 228, 1315-1317.

    [2] Scott, J.K.; Smith, G.P. Science (1990) 249, 386-390.

    [3] Olofsson, L.; Söderberg, P.; Ankarloo, J.; Nicholls, I.A. J. Mol. Recognit. (2008) 19, 18-25.

  • 282.
    Palm, Elise
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Comparison of Mineral- and Protein Content between Conventional, Organic and Biodynamic Swedish Winter Wheat with Atomic Absorption Spectrophotometry and Elemental Combustion Analysis.2009Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

     

    Correlation between production method and mineral-, cadmium- and protein content were sought for Swedish winter wheat. The wheat was grown according to conventional, organic or biodynamic principles. The minerals; iron, zinc, magnesium, copper and the heavy metal cadmium were analyzed with atomic absorption spectroscopy. Protein was analyzed with elemental combustion analysis. All together, 17 samples were analyzed; nine from the still ongoing Bollerup field trial in Skåne and eight from four different farm pairs in the midst of Sweden.

    The Bollerup field trials showed that organic wheat had a higher concentration of iron than conventional. Both organic and biodynamic wheat had a higher concentration of zinc than conventional. Magnesium concentration was higher in biodynamic wheat than in conventional grown wheat. Differences between production methods were in the range of 7.5 and 17%.

    No unmistakable connections were found between any of the parameters and production method for the farm pairs. However, a tendency for more minerals in organic/biodynamic wheat was seen for all minerals but iron.

    Due to unclean equipment, analyzing of cadmium contents could not be completed.

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  • 283.
    Park, Kye Chung
    et al.
    New Zealand Inst Plant & Food Res Ltd, New Zealand.
    McNeill, Mark R.
    AgResearch Ltd, New Zealand.
    Suckling, David M.
    New Zealand Inst Plant & Food Res Ltd, New Zealand;Univ Auckland, New Zealand.
    Unelius, C. Rikard
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. New Zealand Inst Plant & Food Res Ltd, New Zealand.
    Olfactory Receptor Neurons for Plant Volatiles and Pheromone Compounds in the Lucerne Weevil, Sitona discoideus2020In: Journal of Chemical Ecology, ISSN 0098-0331, E-ISSN 1573-1561, Vol. 46, p. 250-263Article in journal (Refereed)
    Abstract [en]

    Antennal olfactory receptor neurons (ORNs) for pheromone-related and plant volatile compounds were identified and characterized in the lucerne weevil, Sitona discoideus (Gyllenhal), using the single sensillum recording technique. Our study using five pheromone-related compounds and 42 plant volatile compounds indicates that S. discoideus have highly specialized ORNs for pheromone and plant volatile compounds. Different groups of ORNs present in both males and females of S. discoideus were highly sensitive to 4-methylheptane-3,5-dione (diketone) and four isomers (RR, RS, SR and SS) of 5-hydroxy-4-methylheptan-3-one, respectively. Our results also indicate that male S. discoideus, using the sensory input from antennal ORNs, can distinguish both diketone and the RR-isomer from others, and RS- and SS-isomers from others, although it was unclear if they can distinguish between RS-isomer and SS-isomer, or between diketone and the SR-isomer. It also appeared that female S. discoideus could distinguish between RS-isomer and SS-isomers. The antennae of S. discoideus thus contain sex-specific sets of ORNs for host- and non-host plant volatile compounds. Both sexes of S. discoideus have highly sensitive and selective ORNs for some green-leaf volatiles, such as (Z)-3-hexenol and (E)-2-hexenal. In contrast, male antennae of S. discoideus house three distinct groups of ORNs specialized for myrcene and (E)-beta-ocimene, 2-phenylethanol, and phenylacetaldehyde, respectively, whereas female antennae contain three groups of ORNs specialized for (+/-)-linalool and (+/-)-alpha-terpineol, myrcene and (E)-beta-ocimene, (+/-)-1-octen-3-ol, and 3-octanone. Our results suggest that S. discoideus use a multi-component pheromone communication system, and a sex-specific set of ORNs with a narrow range of response spectra for host-plant location.

  • 284. Park, Kye Chung
    et al.
    McNeill, Mark
    Unelius, C. Rikard
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Oh, Hyun-Woo
    Suckling, David M.
    Characterization of olfactory receptor neurons for pheromone candidate and plant volatile compounds in the clover root weevil, Sitona lepidus2013In: Journal of insect physiology, ISSN 0022-1910, E-ISSN 1879-1611, Vol. 59, no 12, p. 1222-1234Article in journal (Refereed)
    Abstract [en]

    Antennal olfactory receptor neurons (ORNs) for pheromone and plant volatile compounds were identified and characterized in male and female clover root weevil, Sitona lepidus (Gyllenhal), using the single sensillum recording technique with five pheromone-related compounds, and 40 host and non-host plant volatile compounds. Overall, seven different types of olfactory sensilla containing specialized ORNs were identified in each sex of S. lepidus. Among them, three different types of sensilla in the males and two types in the females housed ORNs specialized for pheromone-related compounds. The ORNs in males were specialized for 4-methyl-3,5-heptanedione or one or more of four stereoisomers of 5-hydroxy-4-methyl-3-heptanone. In contrast, female sensilla did not contain ORNs sensitive to 4-methyl-3,5-heptanedione while they contained ORNs sensitive to and specialized for the stereoisomers of (4S,5S)-5-hydroxy-4-methyl-3-heptanone. In addition to the pheromone-related ORNs, four types of olfactory sensilla contained ORNs responsive to plant volatile compounds in male S. lepidus, and five types in females. Most of the ORNs identified in S. lepidus showed a high degree of specificity to specific volatile compounds although some of the active compounds showed overlapping response spectra in the ORNs across different types of sensilla. The most active plant volatile compounds were the four green leaf volatile compounds, (E)-2-hexenol, (Z)-2-hexenol, (Z)-3-hexenol and (E)-2-hexenal, and isomers of two monoterpenols, (+/-)-linalool and (+/-)-alpha-terpineol, all eliciting strong responses from relatively large numbers of ORNs in male and female S. lepidus. Our study indicates that S. lepidus has a set of highly sensitive and selective ORNs for pheromone and plant volatile compounds. Further work is needed to elucidate the behavioral implications of these findings. (C) 2013 Elsevier Ltd. All rights reserved.

  • 285.
    Parsland, Charlotte
    et al.
    Linnaeus University, Faculty of Technology, Department of Built Environment and Energy Technology.
    Brandin, Jan
    Linnaeus University, Faculty of Technology, Department of Built Environment and Energy Technology.
    Benito, Patricia
    University of Bologna, Italy.
    Hoang Ho, Phuoc
    University of Bologna, Italy.
    Fornasari, Guiseppe
    University of Bologna, Italy.
    Ni-substituted Ba-hexaaluminate as a new catalytic material in steam reforming of tars2017In: Europacat: 13th European Conference on Catalysis, 27-31 August 2017, Florence Italy, 2017Conference paper (Refereed)
  • 286.
    Paz-Garcia, Juan Manuel
    et al.
    Technical University of Denmark, Denmark.
    Johannesson, Björn
    Technical University of Denmark, Denmark.
    Ottosen, Lisbeth M.
    Technical University of Denmark, Denmark.
    Ribeiro, A. B.
    New University of Lisbon, Portugal.
    Rodriguez-Maroto, J. M.
    University of Málaga, Spain.
    Two-Dimensional Modeling of the Electrokinetic Desalination Treatment of a Brick Wall: Abstract of oral presentation2011In: 2011 EREM: Developments in Elektrokinetic Remediation of Soils, Sediments and Construction Materials, 2011, p. 94-95Conference paper (Other academic)
    Abstract [en]

    Chlorides, nitrates and sulfates are considered the main responsible of the salt-induced decay in facades and sculptures. Electrokinetic desalination treatments have been showing high efficiency for the recuperation of different construction materials suffering from salt weathering [1]. Buffer substance enhancement methods are typically used in order to avoid damage in the material due to the pH changes, as well as to improve the removal efficiency. In some practical cases, the electrokinetic desalination treatment of a wall requires the electrodes to be placed in the same surface [2]. On these cases, the clean up process proceeds in an inhomogeneous way with respect to the depth of the wall. The region of the wall close the external surface where the electrodes are placed is cleaned faster. Due to changes onthe conductivity of the pore solution as a result of the removal process, the desalination proceeds deeper in the domain. At the same time, the gradient in the concentration of the species promotes the transport in the direction of the external surface.

    In the present work, a two-dimensional model of electrokinetic desalination process of a brick wall is discussed. In the modeled system, the reactive flow of ionic and non-ionic species is described taking into account the transport phenomena and the chemical and electrochemical interactions affecting the different species in the system as well as the solid matrix. The transport process is modeled by finite elements integration of the strongly coupled Nernst-Planck-Poisson system of equations. A mass balance equation, for each chemical species included in the system, is considered. The flux term of the continuity equation takes into account the contribution of the different transport terms: the diffusion, the electromigration and the electroosmosis. The electrical potential is calculated from the global charge balance by the use of the Poisson’s equation of electrostatics, which completes the equation system [3].

    Depending on the concentration and nature of the species in the vicinities of the electrodes, the competition of different electrochemical reactions is considered. In addition to this, a set of feasible chemical equilibrium reactions is defined, and the chemical equilibrium state is assured in any position of the domain during the complete transport process. A line search Newton-Raphson method that iterates on the extents of the reaction is used for this chemical equilibrium model.

    Results from simulations of test examples are presented. The brick wall is considered initially contaminated with different combination of salts in the pore solution, and the electrodes placed in the same surface of the wall. Profiles of the target species are obtained, as well as theoretical conductivity and the ionic current in the domain during the desalination process.

  • 287.
    Persson, Stina
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Investigation of volatiles in headspace of oil-based probiotic drops : Influence of storage conditions2011Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    For world-wide use, there was a need for an increased upper storage temperature for BioGaia AB´s oil-based probiotic drops containing L. reuteri. The main aim of this study was to investigate volatiles emerging from the product during different storage temperatures, by solid-phase microextraction in conjunction with analyses with gas chromatography/mass spectrometry (SPME/GCMS). Absorption of volatiles on Tenax in combination with GC analysis equipped with an olfactometry outlet (Tenax/GC-O) was also executed. Sensory properties of the product were documented by a sensory panel. Amount of L. reuteri, total aerobic bacteria, peroxide values and free fatty acids were analysed. Increased storage temperature from 5°C to 25°C did not influence the parameters studied significantly and in-use samples did not differ from controls. In samples stored at 30°C, more volatiles and peroxides were formed and the samples exhibited darker colours. Possible explanations are lipid oxidations, lipid hydrolyses, non-enzymatic browning reactions and adsorption of compounds related to plastics in the package material. Products with lower water concentrations seemed less prone to undergo Maillard and hydrolysis reactions.

    According to the results of this study a storage temperature of 25°C can be used instead of 5 °C. If the temperature rises above 25°C the product will start to change its smell and colour.    

  • 288. Petcu, Mira
    et al.
    Karlsson, Jesper G.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Whitcombe, M J
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Probing the limits of molecular imprinting: strategies with a template of limited size and functionality2009In: Journal of Molecular Recognition, ISSN 0952-3499, E-ISSN 1099-1352, Vol. 22, no 1, p. 18-25Article in journal (Refereed)
    Abstract [en]

    A series of polymers molecularly imprinted with the general anaesthetic propofol were synthesized using both semi- and non-covalent approaches. The polymers were evaluated with respect to template rebinding in both aqueous and organic media. In aqueous media, the observed propofol binding in these polymer systems was largely hydrophobic and non-specific in nature. In non-polar solvents such as hexane, electrostatic (hydrogen bonding) interactions dominate resulting in some selectivity. The implication of these results, in conjunction with those obtained using structures of similar size in other studies, is that propofol, a template possessing limited functionality and size, appears to define the lower limit for template size and degree of functionalization that can be used for the creation of ligand-selective recognition sites in molecularly imprinted polymers. Furthermore, studies with alternative ligands indicate that the steric crowding of a ligand's functionality to the polymer contributes to the extent of polymer-ligand recognition.

  • 289.
    Petersson, Tomas
    et al.
    Linnaeus University, Faculty of Science and Engineering, School of Computer Science, Physics and Mathematics.
    Hellsing, Bo
    Institutionen för fysik, Göteborgs Universitet.
    Detailed derivation of Gaussian orbital based matrix elements in electron structure calculations.2010In: European journal of physics, ISSN 0143-0807, E-ISSN 1361-6404, Vol. 31, p. 37-46Article in journal (Refereed)
    Abstract [en]

    A detailed derivation of analytic solutions is presented for overlap, kinetic, nuclear attraction and electron repulsion integrals involving Cartesian Gaussian-type orbitals. It is demonstrated how s-type orbitals can be used to evaluate integrals with higher angular momentum via the properties of Hermite polynomials and differentiation with respect to non-integration variables.

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  • 290.
    Petrus, Paul
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Framställning av ett uppiggande kosttillskott2012Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [sv]

    Ett kosttillskott med uppiggande effekt önskades av företaget Cederroth AB. Kosttillskottet som önskades skulle vara i pulverform och packas i 4 g portionspåsar som enkelt kan blandas med vatten och intas vid trötthet. Kosttillskottet skulle baseras på vitaminer och växtextrakt som har uppiggande effekt. Många av växtextrakten som var vanligt förekommande i kosttillskott påstås ha adaptogen effekt dvs. reglera kroppen till homeostas utan bieffekter. Växtextrakt som påstås ha en ”adaptogen” effekt förkastades i den slutgiltiga receptformuleringen. Det anses inte finnas tillräckligt med vetenskapligt stöd för dessa påståenden. Istället användes guaranaextrakt vars aktiva substans är koffein. Koffein har en uppiggande effekt som inte bara är väl dokumenterad utan även välkänd av gemene man.

    Växtextrakt och bärextrakt testades enskilt för att undersöka dess egenskaper i lösning med vatten. Utifrån resultaten som erhölls från de enskilda testen kunde recept formuleras. Batcher om 0,5 kg blandades utifrån receptformuleringarna och vidareutvecklades tills ett bra recept erhölls. Den färdigutvecklade receptformuleringen blandades i en större skala (5 kg pilotblandning) i Y-konsblandare. Partiklarnas storlek i ett pulver är en avgörande faktor för dess homogenitet. Partikelstorlek för var och en av ingredienserna som ingick i receptformuleringen bestämdes genom siktning och därefter siktades även blandningen. Partikelstorleken mellan de enskilda ingredienser i den färdiga blandningen skiljde sig tillräckligt mycket för att kunna orsaka en segregering (<0,063 till >0,315 mm i diameter). Askorbinsyrahalten i olika positioner i pilotblandningen bestämdes med hjälp av titrering, och användes som indikation på blandningens homogeniteten. Halten testades i botten, mitten och toppen av Y-konsblandaren där prov som hypotetiskt innehöll 20 mg askorbinsyra visade sig innehålla 19,60 (toppen av blandaren), 19,83 (mitten) respektive 19,76 mg (botten av blandaren).

    Askorbinsyran hade en relativ stor partikelstorlek (<0,315 >0,100 mm i diameter), men fördelade sig jämnt i blandningen. Produkten ansågs vara bra med anseende på löslighets- och pulveregenskaper och klarar därmed dessa kriterier inför eventuell storskalig produktion.

    För att undersöka surheten mättes pH på blandningen löst i kranvatten. Eftersom produkten önskades syrlig när den lösts upp i kranvatten så rekommenderade Cederroth pH 4,5 för optimal syrlighet. pH mättes till 4,3 vilket ansågs vara acceptabelt.

    Ett smaktest gjordes där åtta testpersonerna bedömde vilka smaker de kände, vilken grad de kände smaken samt smakupplevelsen. Cederroth önskade en syrlig produkt med en viss sötma och enligt testpersonerna var produkten syrlig och kanske lite för söt. Testpersonerna gav ett samlat betyg som är över godkänd (61/80 där över 40 anses vara godkänt). Ett försök som bör inkluderas innan produktion är bestämning av koffeinhalt i olika delar av blandningen för att kontrollera homogen fördelning av den aktiva substansen.

  • 291. Pettersson, Marie
    et al.
    Unelius, Rikard
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Valterova, I
    Borg-Karlson, A-K
    Semiochemicals related to the aphid Cinara pilicornis and its host, Picea abies: A method to assign nepetalactone diastereomers2008In: Journal of Chromatography A, ISSN 0021-9673, E-ISSN 1873-3778, Vol. 1180, no 1-2, p. 165-170Article in journal (Refereed)
  • 292. Piletsky, S A
    et al.
    Andersson, Håkan S.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    A new approach to molecularly imprinted polymer preparation1997Conference paper (Refereed)
  • 293. Piletsky, S A
    et al.
    Andersson, Håkan S.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Combined hydrophobic and electrostatic interaction based recognition in molecularly imprinted polymers1999In: Macromolecules, Vol. 32, p. 633-636Article in journal (Refereed)
  • 294. Piletsky, S A
    et al.
    Andersson, Håkan S.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    The rational use of the hydrophobic effect and electrostatic interaction based recognition in molecularly imprinted polymers1998In: Journal of Molecular Recognition, Vol. 11, p. 94-97Article in journal (Refereed)
  • 295. Piletsky, S A
    et al.
    Terpetschnig, E
    Andersson, Håkan S.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Nicholls, Ian A.
    University of Kalmar, School of Pure and Applied Natural Sciences.
    Wolfbeis, O S
    Application of non-specific fluorescent dyes for monitoring enantio-selective ligand-polymer binding in molecularly imprinted polymers1999In: Fresenius Journal of Analytical Chemistry, Vol. 364, p. 512-516Article in journal (Refereed)
  • 296. Piletsky, SA
    et al.
    Piletska, OV
    Elska, GV
    Andersson, Håkan S.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Nicholls, Ian A.
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Turner, APF
    Molecularly imprinted polymers produced by template polymerisation2002Patent (Other (popular science, discussion, etc.))
  • 297.
    Pineda De Castro, Luis Felipe
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Dopson, Mark
    Linnaeus University, Faculty of Health and Life Sciences, Department of Biology and Environmental Science.
    Friedman, Ran
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Biological Membranes in Extreme Conditions: Anionic Tetraether Lipid Membranes and Their Interactions with Sodium and Potassium2016In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 120, no 41, p. 10628-10634Article in journal (Refereed)
    Abstract [en]

    Archaea such as Sulfolobus acidocaldarius tolerate extreme temperatures and high acidity and can grow in the presence of toxic metals and low concentrations of Na+ or K+. It is believed that their unique tetraether membranes protect them from harsh environments and allow their survival under such conditions. We used molecular dynamics simulations to study membranes comprising glycerol dialkylnonitol tetraether lipids, which are the main component of S. acidocaldariusmembranes, in solutions containing different concentrations of NaCl and KCl or with Na+ or K+counterions (trace cations, 0 M). Anionic binding sites on the membranes were almost 50% occupied in the presence of counterions. The free energy of cation–phosphate complexation and the residence times of ions near the membranes were found to be both ion- and concentration-dependent. Sodium ions had more favorable interactions with the membranes and a longer residence time, whereas higher cation concentrations led to shorter ion residence times. When only counterions were present in the solutions, large residence times suggested that the membrane may function as a cation-attracting reservoir. The results suggested that the ions can be easily transferred to the cytoplasm as needed, explaining the growth curves of S. acidocaldarius under different salinities and pH.

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  • 298.
    Pineda De Castro, Luis Felipe
    et al.
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. University of Gdansk, Poland.
    Dopson, Mark
    Linnaeus University, Faculty of Health and Life Sciences, Department of Biology and Environmental Science.
    Friedman, Ran
    Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.
    Biological Membranes in Extreme Conditions: Simulations of Anionic Archaeal Tetraether Lipid Membranes2016In: PLoS ONE, ISSN 1932-6203, E-ISSN 1932-6203, Vol. 11, no 5, article id e0155287Article in journal (Refereed)
    Abstract [en]

    In contrast to the majority of organisms that have cells bound by di-ester phospholipids, archaeal membranes consist of di- and tetraether phospholipids. Originating from organisms that withstand harsh conditions (e.g., low pH and a wide range of temperatures) such membranes have physical properties that make them attractive materials for biological research and biotechnological applications. We developed force-field parameters based on the widely used Generalized Amber Force Field (GAFF) to enable the study of anionic tetraether membranes of the model archaean Sulfolobus acidocaldarius by computer simulations. The simulations reveal that the physical properties of these unique membranes depend on the number of cyclopentane rings included in each lipid unit, and on the size of cations that are used to ensure charge neutrality. This suggests that the biophysical properties of Sulfolobus acidocaldarius cells depend not only on the compositions of their membranes but also on the media in which they grow.

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    fulltext
  • 299.
    Pivnenko, Kostyantyn
    et al.
    Technical University of Denmark, Denmark.
    Eriksson, Eva
    Technical University of Denmark, Denmark.
    Astrup, Thomas Fruergaard
    Technical University of Denmark, Denmark.
    Chemicals in material cycles2015In: Proceedings Sardinia 2015: Fifteenth International Waste Management and Landfill Symposium / [ed] S. Margherita di Pula, CISA Publisher , 2015, p. 1-8Conference paper (Refereed)
    Abstract [en]

    Material recycling has been found beneficial in terms of resource and energy performance and is greatly promoted throughout the world. A variety of chemicals is used inmaterials as additives and data on their presence is sparse. The present work dealt with paper as recyclable material and diisobutyl phthalate (DiBP) as chemical in focus. The results showed variations, between 0.83 and 32 μg/g, in the presence of DiBP in Danish waste paper and board and potential accumulation due to recycling.

  • 300.
    Pivnenko, Kostyantyn
    et al.
    Technical University of Denmark, Denmark.
    Eriksson, Eva
    Technical University of Denmark, Denmark.
    Astrup, Thomas Fruergaard
    Technical University of Denmark, Denmark.
    Polychlorinated biphenyls (PCBs) in waste paper from danish household waste2014In: Presented at the 5th International Conference on Engineering for Waste and Biomass Valorisation, Rio de Janeiro, Brazil, August 25-28, 2014, 2014Conference paper (Refereed)
    Abstract [en]

    Between 1930 and 1993 Polychlorinated Biphenyls (PCBs) were extensively used in a variety of applications throughout the world. The applications were generally divided between closed (e.g. electrical transformers) and open. One of the most important open applications was as a solvent in carbonless copy paper. Although production and use of PCBs is heavily restricted in most of the countries, prolonged use of products containing PCBs as well as their physical-chemical characteristics and persistent nature allowed them to remain in the environment. The aim of the present paper was to provide an estimation of PCB concentrations in the waste paper samples from Danish household waste. Additionally, the goal was to estimate total amount of PCBs present in European paper and discuss implications it may have on paper recycling. Paper samples coming from Danish household waste were sorted into more detailed fractions to provide the composition of the waste flow. PCBs were quantified by means of gas chromatography coupled with mass spectrometry (GC-MS) in all of the samples collected. Total concentrations of PCBs in paper and board ranged from 18 to 31 μg/kg. Results extrapolated to the total of European paper show that PCBs in paper represent relatively small amount when compared to other open type applications. Contamination of food with PCBs could potentially be of concern and should be assessed in more details.

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