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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...
Uloženo v:
| Vydáno v: | J Chem Theory Comput |
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| Hlavní autoři: | , , , , , , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2020
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| Témata: | |
| On-line přístup: | 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 |
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