Understanding the kinetics of ligand binding to globins with molecular dynamics simulations: the necessity of multiple state models

Publication date: October 2015 Source:Drug Discovery Today: Technologies, Volume 17 Author(s): Carolina Estarellas Martin, Constantí Seira Castan, F. Javier Luque Garriga, Axel Bidon-Chanal Badia Residue conformational changes and internal cavity migration processes play a key role in regulating the kinetics of ligand migration and binding events in globins. Molecular dynamics simulations have demonstrated their value in the study of these processes in different haemoglobins, but derivation of kinetic data demands the use of more complex techniques like enhanced sampling molecular dynamics methods. This review discusses the different methodologies that are currently applied to study the ligand migration process in globins and highlight those specially developed to derive kinetic data.
Source: Drug Discovery Today: Technologies - Category: Drugs & Pharmacology Source Type: research