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Sampling conformational changes of bound ligands using Nonequilibrium Candidate Monte Carlo and Molecular Dynamics
Flexible ligands often have multiple binding modes or bound conformations that differ by rotation of a portion of the molecule around internal rotatable bonds. Knowledge of these binding modes is important for understanding the interactions stabilizing the ligand in the binding pocket, and other stu...
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| Udgivet i: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2020
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7325746/ https://ncbi.nlm.nih.gov/pubmed/32058713 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01066 |
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