Predicting Biomolecular Binding Kinetics: A Review
Jinan Wang, N. Hung, Kushal Koirala, Yinglong Miao
Abstract
) rates are critical parameters for therapeutic design of small-molecule drugs, peptides, and antibodies. Notably, the drug molecule residence time or dissociation rate has been shown to correlate with their efficacies better than binding affinities. A wide range of modeling approaches including quantitative structure-kinetic relationship models, Molecular Dynamics simulations, enhanced sampling, and Machine Learning has been developed to explore biomolecular binding and dissociation mechanisms and predict binding kinetic rates. Here, we review recent advances in computational modeling of biomolecular binding kinetics, with an outlook for future improvements.
Topics & Concepts
Receptor–ligand kineticsKineticsBinding affinitiesDissociation rateDissociation (chemistry)Molecular dynamicsChemistryComputational biologyBiophysicsComputational chemistryBiologyPhysicsBiochemistryPhysical chemistryReceptorQuantum mechanicsMonoclonal and Polyclonal Antibodies ResearchComputational Drug Discovery MethodsProtein Structure and Dynamics