Molecular simulation of peptides coming of age: accurate prediction of folding, dynamics and structures

Georgoulia, Panagiota S.Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Linnaeus Ctr Biomat Chem, BMC;CCBG (author)

Molecular simulation of peptides coming of age : accurate prediction of folding, dynamics and structures

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.

Glykos, Nicholas M.University of Thrace, Greece (author)
LinnéuniversitetetInstitutionen för kemi och biomedicin (KOB) (creator_code:org_t)

In:Archives of Biochemistry and Biophysics: Elsevier664:March, s. 76-880003-98611096-0384

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Computer and Inf ...; and Bioinformatics

NATURAL SCIENCES: NATURAL SCIENCES; and Biological Scien ...; and Biochemistry and ...

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