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Frontiers in Bioscience-Landmark (FBL) is published by IMR Press from Volume 26 Issue 5 (2021). Previous articles were published by another publisher on a subscription basis, and they are hosted by IMR Press on imrpress.com as a courtesy and upon agreement with Frontiers in Bioscience.

1 Jan 2017Article

Understanding ligand-receptor non-covalent binding kinetics using molecular modeling

Zhiye Tang 1, Christopher C. Roberts 1, Chia-en A. Chang 1,*
Affiliation
Article Info

1 Department of Chemistry, University of California, Riverside, CA 92521, USA

Abstract

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.

Keywords

  • Residence Time
  • Enhanced Molecular Dynamics
  • Brownian Dynamics
  • Drug Discovery
  • Host-guest

References