1.
J Chem Inf Model
; 56(10): 2035-2041, 2016 10 24.
Article
in English
| MEDLINE
| ID: mdl-27681090
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 ß-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.