American Chemical Society
ci6b00493_si_001.pdf (1.28 MB)

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

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journal contribution
posted on 2016-09-28, 00:00 authored by Athanasia-Panagiota Serafeim, Georgios Salamanos, Kalliopi K. Patapati, Nicholas M. Glykos
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.