Classical density functional theory (DFT) connects the thermodynamic properties of solutions to the indirect solvent mediated part of the solute-solvent potential of mean force.   My talk will review recent work in my lab in collaboration with Nobuyuki Matubayashi (Osaka University) concerning the construction of a free energy density functional from two endpoint simulations - one from the pure liquid, and the other from a protein in solution. The approach we take is based on a theoretical framework originally proposed and developed by Matubayashi based on a one dimensional functional in the energy representation.   I will describe how we have constructed spatially resolved versions of the density functional based on simulations of the two endpoints.  I will also discuss how this information may possibly be used to aid in the design of tight binding ligands.  I will also describe our use of reweighting techniques to deal with hysteresis effects when constructing thermodynamic cycles involving protein allostery and binding.  Examples will be chosen from Kinase family proteins and HIV proteins.<br/>

Role of interfacial water in protein-ligand binding: Classical density functional perspective

2019 Fall National Meeting

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