Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF

[Image: see text] Accurate prediction of the absolute or relative protein–ligand binding affinity is one of the major tasks in computer-aided drug design projects, especially in the stage of lead optimization. In principle, the alchemical free energy (AFE) methods such as thermodynamic integration (...

Descripción completa

Detalles Bibliográficos
Autores principales: He, Xibing, Liu, Shuhan, Lee, Tai-Sung, Ji, Beihong, Man, Viet H., York, Darrin M., Wang, Junmei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066661/
https://www.ncbi.nlm.nih.gov/pubmed/32175507
http://dx.doi.org/10.1021/acsomega.9b04233

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066661/
https://www.ncbi.nlm.nih.gov/pubmed/32175507
http://dx.doi.org/10.1021/acsomega.9b04233

Ejemplares similares