Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective.
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ABSTRACT:
SUBMITTER: Ahmad K
PROVIDER: S-EPMC9216551 | biostudies-literature | 2022
REPOSITORIES: biostudies-literature
Publications
Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective.
Ahmad Katya K Rizzi Andrea A Capelli Riccardo R Mandelli Davide D Lyu Wenping W Carloni Paolo P
Frontiers in molecular biosciences 20220608
The dissociation rate (<i>k</i> <sub>off</sub>) 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 <i>k</i> <sub>off</sub>. Next, we discuss the impact of the potential energy function models on the accuracy of calculated <i>k</i> <sub>off</sub> values. Finally, we provide a perspective from high-performance computing and machine learnin ...[more]
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