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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...
Autores principales: | Ahmad, Katya, Rizzi, Andrea, Capelli, Riccardo, Mandelli, Davide, Lyu, Wenping, Carloni, Paolo |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2022
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Materias: | |
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 |
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