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Journal of Chemical Theory and Computation
Article . 2023 . Peer-reviewed
License: STM Policy #29
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2022
License: CC BY NC ND
Data sources: Datacite
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Predicting Biomolecular Binding Kinetics: A Review

Authors: Jinan Wang; Hung N. Do; Kushal Koirala; Yinglong Miao;

Predicting Biomolecular Binding Kinetics: A Review

Abstract

Biomolecular binding kinetics including the association (kon) and dissociation (koff) rates are critical parameters for therapeutic design of small-molecule drugs, peptides and antibodies. Notably, 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 have 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.

Keywords

Kinetics, Quantitative Biology - Biomolecules, FOS: Biological sciences, Biomolecules (q-bio.BM), Molecular Dynamics Simulation, Peptides, Antibodies

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
46
Top 1%
Top 10%
Top 1%
Green