Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches
Molecular dynamics-based approaches to calculate absolute protein–ligand binding free energy often rely on equilibrium free energy perturbation (FEP) protocols. Here, the authors study ligands binding to bromodomains and T4 lysozyme and find that both equilibrium and non-equilibrium approaches conve...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-05-01
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| Series: | Communications Chemistry |
| Online Access: | https://doi.org/10.1038/s42004-021-00498-y |