Affiliation:
1. School of Science, Shandong Jiaotong University, Jinan-250357, China
Abstract
Abstract:
Rational predictions on binding kinetics parameters of drugs to targets play significant
roles in future drug designs. Full conformational samplings of targets are requisite for accurate predictions
of binding kinetic parameters. In this review, we mainly focus on the applications of enhanced
sampling technologies in calculations of binding kinetics parameters and residence time of
drugs. The methods involved in molecular dynamics simulations are applied to not only probe conformational
changes of targets but also reveal calculations of residence time that is significant for
drug efficiency. For this review, special attention are paid to accelerated molecular dynamics (aMD)
and Gaussian aMD (GaMD) simulations that have been adopted to predict the association or disassociation
rate constant. We also expect that this review can provide useful information for future
drug design.
Funder
high-caliber talent of a tuojiang scholar from Shandong Jiaotong University
Natural Science Foundation of Shandong Province
Key Research and Development Project of Shandong province
Publisher
Bentham Science Publishers Ltd.
Cited by
4 articles.
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