Cargando...

Calculating the sensitivity and robustness of binding free energy calculations to force field parameters

Binding free energy calculations offer a thermodynamically rigorous method to compute protein-ligand binding, and they depend on empirical force fields with hundreds of parameters. We examined the sensitivity of computed binding free energies to the ligand’s electrostatic and van der Waals parameter...

Descrición completa

Gardado en:
Detalles Bibliográficos
Main Authors: Rocklin, Gabriel J., Mobley, David L., Dill, Ken A.
Formato: Artigo
Idioma:Inglês
Publicado: 2013
Assuntos:
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC3763860/
https://ncbi.nlm.nih.gov/pubmed/24015114
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400315q
Tags: Engadir etiqueta
Sen Etiquetas, Sexa o primeiro en etiquetar este rexistro!