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Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases
[Image: see text] Alchemical free-energy methods based on molecular dynamics (MD) simulations have become important tools to identify modifications of small organic molecules that improve their protein binding affinity during lead optimization. The routine application of pairwise free-energy methods...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10685456/ https://www.ncbi.nlm.nih.gov/pubmed/37948537 http://dx.doi.org/10.1021/acs.jcim.3c01469 |