Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …

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

Abstract The Adaptive Poisson–Boltzmann Solver (APBS) software was developed to solve
the equations of continuum electrostatics for large biomolecular assemblages that have …

This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

Evaluation of the electrostatic properties of biomolecules has become a standard practice in
molecular biophysics. Foremost among the models used to elucidate the electrostatic …

Background Accurate modeling of electrostatic potential and corresponding energies
becomes increasingly important for understanding properties of biological macromolecules …

Electrostatics plays a fundamental role in virtually all processes involving biomolecules in
solution. The Poisson–Boltzmann equation constitutes one of the most fundamental …

The T cell repertoire comprises αβ and γδ T cell lineages. Although it is established how αβ
T cell antigen receptors (TCRs) interact with antigen presented by antigen-presenting …

A new version of the DelPhi program, which provides numerical solutions to the nonlinear
Poisson− Boltzmann (PB) equation, is reported. The program can divide space into multiple …

Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) methods have become
widely adopted in estimating protein–ligand binding affinities due to their efficiency and high …