End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
Quantum mechanical continuum solvation models
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 …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface …
We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …
density of a solute molecule interacting with a continuum description of the solvent. The …
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
A new implementation of the conductor-like screening solvation model (COSMO) in the
GAUSSIAN94 package is presented. It allows Hartree− Fock (HF), density functional (DF) …
GAUSSIAN94 package is presented. It allows Hartree− Fock (HF), density functional (DF) …
[BOOK][B] Introduction to computational chemistry
F Jensen - 2017 - books.google.com
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of
the fundamental principles underlying different computational methods. Fully revised and …
the fundamental principles underlying different computational methods. Fully revised and …
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
The conductor‐like solvation model, as developed in the framework of the polarizable
continuum model (PCM), has been reformulated and newly implemented in order to …
continuum model (PCM), has been reformulated and newly implemented in order to …
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level
The integral equation formalism (IEF) is a recent method (the grounds have been elaborated
at the beginning of 1997) addressed to solve the electrostatic solvation problem at the QM …
at the beginning of 1997) addressed to solve the electrostatic solvation problem at the QM …
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
The polarizable continuum model (PCM), used for the calculation of molecular energies,
structures, and properties in liquid solution has been deeply revised, in order to extend its …
structures, and properties in liquid solution has been deeply revised, in order to extend its …
[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 …