DescriptionBinding Potential of Mean Force Calculations with Alchemical Interaction Grids Standard binding free energies are frequently sought in drug design. According to implicit ligand theory, standard binding free energies can be determined from binding potential of mean force (PMF) calculations from different receptor structures. Binding PMFs are a special type of binding free energy in which the receptor is rigid. The purpose of this project is to develop methods for estimating binding PMFs.
OrganizationIllinois Institute of Technology
Sponsor Campus GridOSG Connect
Principal Investigator
David Minh
Field Of ScienceChemistry