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

The term molecular mechanics (MM) refers to the use of simple potential-energy functions
(eg, harmonic oscillator or Coulombic potentials) to model molecular systems. Molecular …

Although deep learning approaches have had tremendous success in image, video and
audio processing, computer vision, and speech recognition, their applications to three …

We describe the development, current features, and some directions for future development
of the Amber package of computer programs. This package evolved from a program that was …

Continuum solvation models, such as Poisson–Boltzmann and Generalized Born methods,
have become increasingly popular tools for investigating the influence of electrostatics on …

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

Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

High transmissibility is a hallmark of the Omicron variant of SARS-CoV-2. Understanding the
molecular determinants of Omicron's transmissibility will impact development of intervention …

Recent developments in implicit solvent models may be compared in terms of accuracy and
computational efficiency. Based on improvements in the accuracy of generalized Born …

Efficiency and accuracy are two major concerns in numerical solutions of the Poisson-
Boltzmann equation for applications in chemistry and biophysics. Recent developments in …