Transient States and Barriers from Molecular Simulations and the Milestoning Theory: Kinetics in Ligand–Protein Recognition and Compound Design

This study presents a novel computational approach to study molecular recognition and binding kinetics for drug-like compounds dissociating from a flexible protein system. The intermediates and their free energy profile during ligand association and dissociation processes control ligand–protein bind...

Ausführliche Beschreibung