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Molecular simulation of peptides coming of age: accurate prediction of folding, dynamics and structures
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.ORCID iD: 0000-0003-4573-8052
University of Thrace, Greece.ORCID iD: 0000-0003-3782-206X
2019 (English)In: Archives of Biochemistry and Biophysics, ISSN 0003-9861, E-ISSN 1096-0384, Vol. 664, no March, p. 76-88Article in journal (Refereed) Published
Abstract [en]

The application of molecular dynamics simulations to study the folding and dynamics of peptides has attracted a lot of interest in the last couple of decades. Following the successful prediction of the folding of several proteins using molecular simulation, foldable peptides emerged as a favourable system mainly due to their application in improving protein structure prediction methods and in drug design studies. However, their performance is inherently linked to the accuracy of the empirical force fields used in the simulations, whose optimisation and validation is of paramount importance. Here we review the most important findings in the field of molecular peptide simulations and highlight the significant advancements made over the last twenty years. Special reference is made on the simulation of disordered peptides and the remaining challenge to find a force field able to describe accurately their conformational landscape.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 664, no March, p. 76-88
Keywords [en]
Peptide simulations, Peptide folding, Peptide dynamics, Empirical force fields, Validation
National Category
Bioinformatics (Computational Biology) Biochemistry and Molecular Biology
Research subject
Chemistry, Biochemistry
Identifiers
URN: urn:nbn:se:lnu:diva-81246DOI: 10.1016/j.abb.2019.01.033ISI: 000461411200009PubMedID: 30711540Scopus ID: 2-s2.0-85061034821OAI: oai:DiVA.org:lnu-81246DiVA, id: diva2:1298104
Available from: 2019-03-21 Created: 2019-03-21 Last updated: 2019-08-29Bibliographically approved

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Georgoulia, Panagiota S.

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CiteExportLink to record
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Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf