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. 2016 Oct 24;56(10):2035-2041.
doi: 10.1021/acs.jcim.6b00493. Epub 2016 Oct 5.

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

Athanasia-Panagiota Serafeim  1 , Georgios Salamanos  1 , Kalliopi K Patapati  1 , Nicholas M Glykos  1
Affiliations

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

Athanasia-Panagiota Serafeim et al. J Chem Inf Model. .

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.

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