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Faculty Selected Works of Chung Wong
Article
Molecular Simulation of Drug-Binding Kinetics
Molecular Simulation (2014)
  • Chung F. Wong, University of Missouri–St. Louis
Link
Abstract
Early drug discovery often focuses on improving drug–receptor binding thermodynamics without considering drug-binding kinetics. This article first reviews some experiments and pathway simulations that point to the significance of considering drug-binding kinetics in drug discovery. It then describes our development and application of a molecular dynamics-based mining-minima approach to studying drug-binding kinetics, with the goal of aiding the design of drug candidates with certain desired binding kinetics. Discussions on further refinement of this approach with the Feynman path integral formalism then follow.
Keywords
  • drug-binding kinetics,
  • protein–drug docking pathways,
  • mining minima by simulated annealing cycling,
  • Feynman path integral
Disciplines
Publication Date
August 9, 2014
DOI
10.1080/08927022.2014.890722
Citation Information
Chung F. Wong. "Molecular Simulation of Drug-Binding Kinetics" Molecular Simulation Vol. 40 (2014) p. 889 - 903
Available at: http://works.bepress.com/chung-wong/11/