Journal
FRONTIERS IN BIOSCIENCE-LANDMARK
Volume 22, Issue -, Pages 960-981Publisher
FRONTIERS IN BIOSCIENCE INC
DOI: 10.2741/4527
Keywords
Residence Time; Enhanced Molecular Dynamics; Brownian Dynamics; Drug Discovery; Host-guest
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Funding
- US National Science Foundation [MCB-1350401]
- US National Institute of Health [GM-109045]
- NSF national super computer centers [TG-CHE130009]
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Kinetic properties may serve as critical differentiators and predictors of drug efficacy and safety, in addition to the traditionally focused binding affinity. However the quantitative structure-kinetics relationship (QSKR) for modeling and ligand design is still poorly understood. This review provides an introduction to the kinetics of drug binding from a fundamental chemistry perspective. We focus on recent developments of computational tools and their applications to non-covalent binding kinetics.
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