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Enhanced and effective conformational sampling of protein molecular systems for their free energy landscapes

✍ Scribed by Junichi Higo; Jinzen Ikebe; Narutoshi Kamiya; Haruki Nakamura


Book ID
107664986
Publisher
Springer-Verlag
Year
2012
Tongue
English
Weight
848 KB
Volume
4
Category
Article
ISSN
1867-2450

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✍ Peter Carlsson; Lennart Nilsson πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 89 KB

## 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