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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...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | J Chem Theory Comput |
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| Κύριοι συγγραφείς: | , , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
2019
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| Θέματα: | |
| Διαθέσιμο Online: | 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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