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CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations
Alchemical free energy simulations have long been utilized to predict free energy changes for binding affinity and solubility of small molecules. However, while the theoretical foundation of these methods is well established, seamlessly handling many of the practical aspects regarding the preparatio...
שמור ב:
| הוצא לאור ב: | J Chem Theory Comput |
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| Main Authors: | , , , , , , , , , |
| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
2020
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| נושאים: | |
| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7658063/ https://ncbi.nlm.nih.gov/pubmed/33112150 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00884 |
| תגים: |
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