Efficient calculation of protein–ligand binding free energy using GFN methods: the power of the cluster model
Yuan-Qiang Chen, Yan-jing Sheng, Yu‐qiang Ma, Hong‐Ming Ding
Abstract
in the neutral-ligand and charged-ligand systems, respectively), much better than GFN-FF in the charged-ligand system. Notably, the computing cost of the GFN2-xTB in the appropriate cluster model is even lower than that of the GFN-FF (in the entire complex). The present study sheds some light on the potential power of the GFN family in the efficient calculation of the binding free energy in bio-systems.
Topics & Concepts
Ligand (biochemistry)Cluster (spacecraft)ChemistryComputational chemistryMaterials scienceChemical physicsComputer scienceBiochemistryProgramming languageReceptorProtein Structure and DynamicsProtein Interaction Studies and Fluorescence AnalysisForce Microscopy Techniques and Applications