Uncovering water effects in protein–ligand recognition: importance in the second hydration shell and binding kinetics
Wei Chen, Huan He, Jing Wang, Jiahui Wang, Chia‐en A. Chang
Abstract
values with experimental data. However, including water free energy correction greatly improved the free energy calculation. Furthermore, our work helped to explain how xk263 is a 1000 times faster binder to HIVp than ritonavir, a potentially useful tool for investigating binding kinetics. Our studies reveal the importance of fully considering water effects in therapeutic developments in pharmaceutical and biotechnology industries and for fundamental research in protein-ligand recognition.
Topics & Concepts
MoleculeLigand (biochemistry)ChemistryBinding energySolvation shellKineticsProtein ligandShell (structure)Plasma protein bindingComputational chemistryMaterials scienceBiochemistryOrganic chemistryReceptorSolvationPhysicsComposite materialQuantum mechanicsNuclear physicsProtein Structure and DynamicsComputational Drug Discovery MethodsMass Spectrometry Techniques and Applications