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Enhancing Sidechain Rotamer Sampling Using Non-Equilibrium Candidate Monte Carlo
Molecular simulations are a valuable tool for studying biomolecular motions and thermodynamics. However, such motions can be slow compared to simulation timescales, yet critical. Specifically, adequate sampling of sidechain motions in protein binding pockets is crucial for obtaining accurate estimat...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6537864/ https://ncbi.nlm.nih.gov/pubmed/30677291 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01018 |
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