An Improved Free Energy Perturbation FEP+ Sampling Protocol for Flexible Ligand-Binding Domains

Recent improvements to the free energy perturbation (FEP) calculations, especially FEP+ , established their utility for pharmaceutical lead optimization. Herein, we propose a modified version of the FEP/REST (i.e., replica exchange with solute tempering) sampling protocol, based on detail studies on...

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Detalles Bibliográficos
Autores principales: Fratev, Filip, Sirimulla, Suman
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6856381/
https://www.ncbi.nlm.nih.gov/pubmed/31728038
http://dx.doi.org/10.1038/s41598-019-53133-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6856381/
https://www.ncbi.nlm.nih.gov/pubmed/31728038
http://dx.doi.org/10.1038/s41598-019-53133-1

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