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Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding
[Image: see text] The accurate prediction of the binding affinity changes of drugs caused by protein mutations is a major goal in clinical personalized medicine. We have developed an ensemble-based free energy approach called thermodynamic integration with enhanced sampling (TIES), which yields accu...
שמור ב:
| הוצא לאור ב: | J Chem Theory Comput |
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| Main Authors: | , , |
| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
American
Chemical Society
2018
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| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6447239/ https://ncbi.nlm.nih.gov/pubmed/30592603 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01118 |
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