Ben is visiting Dassault Systèmes/Biovia
Ben will travel to the Cambridge office to give a presentation titled “Using Inhomogeneous Fluid Solvation Theory to Measure Solvation Free Energy Changes”. He will present work from his PhD studies and wider work from the Huggins Lab. The presentation will also be cast to the Biovia office in San Diego.
The abstract of the talk is:
Inhomogeneous Fluid Solvation Theory (IFST) allows free energies of solvation to be measured from molecular simulation without the need for a path based methods such as thermodynamic integration (TI) or free energy perturbation (FEP). This is achieved by breaking the free energy change into energetic and entropic components, and by using a mutual information expansion on the entropic term which is taken to be a Shannon integral over the density of the fluid. I will discuss this derivation, and applications of this theory into studying the hydration free energy of small molecules, the free energy of extracting water from protein binding pockets, higher order entropy corrections and their non-existence in simple Lennard-Jones fluids, and the categorisation of the hydration environment on the surface of a protein and using this to predict the binding of ligands or proteins to hydrophobic proteins.