This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

The absolute solvation energies (free energy and enthalpy) of the proton in solution is of
great importance for biological and chemical processes in that solution. The absolute …

Free energies of hydration are of fundamental interest for modeling and understanding
conformational and phase equilibria of macromolecular solutes in aqueous phases. Of …

Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …

Thermodynamic and kinetic properties are of critical importance for the applicability of
computational models to biomolecules such as proteins. Here we present an extensive …

Exploring a metal-involved biochemical process at a molecular level often requires a
reliable description of metal properties in aqueous solution by classical nonbonded models …

The process of ligand binding to a biological target can be represented as the equilibrium
between the relevant solvated and bound states of the ligand. This which is the basis of …

The interactions between metal ions and proteins are ubiquitous in biology. The selective
binding of metal ions has a variety of regulatory functions. Therefore, there is a need to …

Predicting the effect of single-point mutations on protein stability or protein–ligand binding is
a major challenge in computational biology. Free energy calculations constitute the most …

Solvation free energy of the proton in solution is used to describe proton transfer processes
in that solution. In addition, the solvation free energy of the proton is involved in several …