Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective

The dissociation rate (k (off)) associated with ligand unbinding events from proteins is a parameter of fundamental importance in drug design. Here we review recent major advancements in molecular simulation methodologies for the prediction of k (off). Next, we discuss the impact of the potential en...

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Detalles Bibliográficos
Autores principales: Ahmad, Katya, Rizzi, Andrea, Capelli, Riccardo, Mandelli, Davide, Lyu, Wenping, Carloni, Paolo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9216551/
https://www.ncbi.nlm.nih.gov/pubmed/35755817
http://dx.doi.org/10.3389/fmolb.2022.899805

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9216551/
https://www.ncbi.nlm.nih.gov/pubmed/35755817
http://dx.doi.org/10.3389/fmolb.2022.899805

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