Sensitivity of Folding Molecular Dynamics Simulations to Even Minor Force Field Changes.

Abstract:

:We examine the sensitivity of folding molecular dynamics simulations on the choice between three variants of the same force field (the AMBER99SB force field and its ILDN, NMR-ILDN, and STAR-ILDN variants). Using two different peptide systems (a marginally stable helical peptide and a β-hairpin) and a grand total of more than 20 μs of simulation time we show that even relatively minor force field changes can lead to appreciable differences in the peptide folding behavior.

journal_name

J Chem Inf Model

authors

Serafeim AP,Salamanos G,Patapati KK,Glykos NM

doi

10.1021/acs.jcim.6b00493

subject

Has Abstract

pub_date

2016-10-24 00:00:00

pages

2035-2041

issue

10

eissn

1549-9596

issn

1549-960X

journal_volume

56

pub_type

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