Accounting for the Central Role of Interfacial Water in Protein–Ligand Binding Free Energy Calculations
| Main Authors: | Ido Y. Ben-Shalom, Zhixiong Lin, Brian K. Radak, Charles Lin, Woody Sherman, Michael K. Gilson |
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| Format: | info Proceeding Journal |
| Terbitan: |
, 2020
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/4386337 |
Daftar Isi:
- In this lecture at the GCC 2020, we present the successful application of our hybrid Monte Carlo/Molecular Dynamics method for alchemical binding free energy calculations in cases where the alchemical modification results in a change of hydration state in a buried binding site.