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Molecular simulation of peptides coming of age: accurate prediction of folding, dynamics and structures
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB).ORCID-id: 0000-0003-4573-8052
University of Thrace, Greece.ORCID-id: 0000-0003-3782-206X
2019 (engelsk)Inngår i: Archives of Biochemistry and Biophysics, ISSN 0003-9861, E-ISSN 1096-0384, Vol. 664, nr March, s. 76-88Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
Elsevier, 2019. Vol. 664, nr March, s. 76-88
Emneord [en]
Peptide simulations, Peptide folding, Peptide dynamics, Empirical force fields, Validation
HSV kategori
Forskningsprogram
Kemi, Biokemi
Identifikatorer
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
Tilgjengelig fra: 2019-03-21 Laget: 2019-03-21 Sist oppdatert: 2019-08-29bibliografisk kontrollert

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