Classical electrostatics in biology and chemistry
A major revival in the use of classical electrostatics as an approach to the study of charged
and polar molecules in aqueous solution has been made possible through the development …
and polar molecules in aqueous solution has been made possible through the development …
[PDF][PDF] Implicit solvation models: equilibria, structure, spectra, and dynamics
The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …
effects. We will concentrate on the elements required to make such models successful and …
Molecular dynamics: survey of methods for simulating the activity of proteins
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 …
(eg, harmonic oscillator or Coulombic potentials) to model molecular systems. Molecular …
Generalized born models of macromolecular solvation effects
D Bashford, DA Case - Annual review of physical chemistry, 2000 - annualreviews.org
▪ Abstract It would often be useful in computer simulations to use a simple description of
solvation effects, instead of explicitly representing the individual solvent molecules …
solvation effects, instead of explicitly representing the individual solvent molecules …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Improved generalized born solvent model parameters for protein simulations
The generalized Born (GB) model is one of the fastest implicit solvent models, and it has
become widely adopted for Molecular Dynamics (MD) simulations. This speed comes with …
become widely adopted for Molecular Dynamics (MD) simulations. This speed comes with …
The Poisson–Boltzmann equation for biomolecular electrostatics: a tool for structural biology
Electrostatics plays a fundamental role in virtually all processes involving biomolecules in
solution. The Poisson–Boltzmann equation constitutes one of the most fundamental …
solution. The Poisson–Boltzmann equation constitutes one of the most fundamental …
Generalized born model with a simple smoothing function
Based on recent developments in generalized Born (GB) theory that employ rapid volume
integration schemes (MS Lee, FR Salabury, Jr., and CL Brooks III, J Chem Phys 2002, 116 …
integration schemes (MS Lee, FR Salabury, Jr., and CL Brooks III, J Chem Phys 2002, 116 …
Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures
This study compares generalized Born (GB) and Poisson (PB) methods for calculating
electrostatic solvation energies of proteins. A large set of GB and PB implementations from …
electrostatic solvation energies of proteins. A large set of GB and PB implementations from …
Coupling of mechanical deformation and electromagnetic fields in biological cells
The cell, as the most fundamental unit of life, is a microcosm of biology in which the
confluence of nearly all aspects of classical physics (mechanics, statistical physics …
confluence of nearly all aspects of classical physics (mechanics, statistical physics …