Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less
specific electrostatic interactions, impart important properties to proteins. Modulation of the …

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

Implicit methods for modeling protein electrostatics require dielectric properties of the system
to be known, in particular, the value of the dielectric constant of protein. While numerous …

Generalized Born (GB) models provide a computationally efficient means of representing the
electrostatic effects of solvent and are widely used, especially in molecular dynamics (MD) …

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD)
simulations generally relies on a thermodynamic cycle in which the ligand is alchemically …

A new implicit solvation model for use in Monte Carlo simulations of polypeptides is
introduced. The model is termed ABSINTH for self‐Assembly of Biomolecules Studied by an …

An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …

Abstract The Poisson–Boltzmann equation (PBE) is an established model for the
electrostatic analysis of biomolecules. The development of advanced computational …

Abstract The Poisson–Nernst–Planck (PNP) theory is a simplified continuum model for a
wide variety of chemical, physical and biological applications. Its ability of providing …

This paper presents a differential geometry based model for the analysis and computation of
the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to …