Curry, S.H.: Plasma protein binding of chlorpromazine. Journal of Pharmacy and Pharmacology 22: 193–197 (1970). ArticlePubMedCASGoogle Scholar Dayton, P.G.; Israili, Z.H. and Perel, J.M.: Influence of binding on drug metabolism and distribution. Annals of New York Academy of Science ...
The computational modeling of ligand–protein binding thermodynamics is reviewed from the perspective of drug discovery. Methods for estimating the binding free energy and its components are presented in a hierarchy of decreasing complexity and computational requirement. Potentially accurate molecular dynamics...
Although if the timescale of dissociation of drugprotein complex becomes comparable to the time that a drug molecule spends in blood while passing through the elimination organ, the kinetics of protein binding may influence the organ clearance. This appears possible for the compounds that have large...
14 May 2015 Published: 23 June 2015 Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations Luca Mollica1,*, Sergio Decherchi2,3,*, Syeda Rehana Zia2, Roberto Gaspari2, Andrea Cavalli1,4 & Walter Rocchia2 Drug discovery is expensive and high...
Computational Predictions of Drug-Protein Binding Kinetics with a Hybrid Molecular Dynamics, Brownian Dynamics, and Milestoning Approachdoi:10.1016/j.bpj.2018.11.3020Jagger, Benjamin R.Lee, Christopher T.McCammon, J. AndrewAmaro, Rommie E.
Here we consider the theoretical principles of protein-ligand binding, molecular determinants, which control the drug-receptor binding kinetics. Understanding the molecular features underlying the receptor-protein binding kinetics will contribute to the rational design of drugs with desired properties....
Protein-ligand (un)binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling. A, & Mollica L (2017) Protein-ligand (un)binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling. Med... Bernetti,...
A flow system is described and a relationship linking protein release, flow rate, and the protein release constant, determined from batch experiments, is derived. Good agreement between the theoretical prediction of protein release and experimental results with the flow system was obtained. 展开 ...
Structure-based drug design has often been restricted by the rather static picture of protein–ligand complexes presented by crystal structures, despite the widely accepted importance of protein flexibility in biomolecular recognition. Here we report a detailed experimental and computational study of the ...
However, the power of this approach in the area of protein aggregation disorders largely remains unexploited. The purpose of this review is to highlight the opportunities and challenges that emerge from the application of chemical kinetics to the study of protein aggregation phenomena and their ...