Using Molecular Simulations and Metadynamics to Predict Binding Free Energies and Kinetics: the Case of Cox and Cdk2
Giorgio Saladino, Francesco Luigi Gervasio · Royal Society of Chemistry eBooks · 2012
Obtaining reliable estimates of the free energy profiles and kinetics constants associated with ligand binding is an ambitious goal of modern computational drug design, with significant potential benefits in lead discovery and lead optimization phases. While several structure-based methods have been...