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Accurate Binding Free Energy Method from End-State MD Simulations
[Image: see text] Herein, we introduce a new strategy to estimate binding free energies using end-state molecular dynamics simulation trajectories. The method is adopted from linear interaction energy (LIE) and ANI-2x neural network potentials (machine learning) for the atomic simulation environment...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9472276/ https://www.ncbi.nlm.nih.gov/pubmed/35972783 http://dx.doi.org/10.1021/acs.jcim.2c00601 |