Nishanth N Nair

Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy Calculations

Accurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational modes, and the alchemical coordinate $\lambda$. Here, we develop a $\lambda$-dynamics framework that combines mass scaling, on-the-fly probabili...