Accurate and rapid calculation of hydration free energy and its physical implication for biomolecular functions

摘要

Decomposition of solute hydration into two processes. In process 1, a cavity whose size and polyatomic structure correspond to those of the solute is created in water. In processes 2-vdW and 2-ES, respectively, solute-water van der Waals (vdW) and electrostatic (ES) interaction potentials are incorporated. Before process 2-ES, the partial charges of the solute atoms are all set at zero. After process 2-ES, the full partial charges are assigned to the solute atoms