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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...
Αποθηκεύτηκε σε:
| Τόπος έκδοσης: | J Chem Theory Comput |
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| Κύριοι συγγραφείς: | , , , |
| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
2020
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| Θέματα: | |
| Διαθέσιμο Online: | 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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