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

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

The dissociation rate (koff) 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 koff. Next, we discuss the impact of the potential energy f...

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Bibliographic Details
Main Authors: Katya Ahmad, Andrea Rizzi, Riccardo Capelli, Davide Mandelli, Wenping Lyu, Paolo Carloni
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-06-01
Series:Frontiers in Molecular Biosciences
Subjects:
kinetics
drug discovery
QM/MM
parallel computing
machine learning
enhanced sampling
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2022.899805/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2022.899805/full

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