Alchemical absolute protein–ligand binding free energies for drug design
Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah M. Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys
Abstract
Molecular dynamics based absolute protein–ligand binding free energies can be calculated accurately and at large scale to facilitate drug discovery.
Topics & Concepts
AlchemyLigand (biochemistry)ChemistryDrugPlasma protein bindingMedicineBiochemistryPharmacologyPhilosophyReceptorTheologyProtein Structure and DynamicsComputational Drug Discovery MethodsEnzyme Structure and Function