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Multiple Replica Repulsion Technique for Efficient Conformational Sampling of Biological Systems

✍ Scribed by Malevanets, Anatoly; Wodak, Shoshana J.

Book ID
119209022
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
884 KB
Volume
101
Category
Article
ISSN
0006-3495

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## Abstract We present results showing the importance of appropriate treatment of atomic masses in molecular dynamics (MD)‐based single topology free‐energy perturbations (FEPs) on small molecule systems. The reversibility of gas phase simulations is significantly improved by scaling the atomic mas