Ken A. Dill

Efficient Computationof Physical Charging Free Energiesfor Monatomic Ions at Any Charge along Alchemical Charging Pathways

Abstract One way to compute solvation free energies is through standard alchemical free energy (AFE) methods. But they can be expensive, and they do not give useful atomwise or site-specific decompositions. Alternatively, these challenges are partly addressed by bottom-up methods...