An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein–ligand binding affinity
Kaifang Huang, Song Luo, Yalong Cong, Susu Zhong, John Z. H. Zhang, Lili Duan
Abstract
method can be a powerful tool for a reliable and accurate estimation of binding free energy and plays a significant role in a detailed energetic investigation of protein-ligand interaction.
Topics & Concepts
EstimatorEntropy (arrow of time)ChemistryComputational biologyStatistical physicsPhysicsMathematicsThermodynamicsStatisticsBiologyProtein Structure and DynamicsComputational Drug Discovery MethodsRNA and protein synthesis mechanisms