Differential geometry based solvation model. III. Quantum formulation (Q40042684)

16 September 2017

Differential geometry based solvation model. III. Quantum formulation (English)

1 reference

16 September 2017

Zhan Chen

1

1 reference

PMCID

3248025

16 September 2017

Guo-Wei Wei

series ordinal

2

1 reference

PMCID

3248025

16 September 2017

language of work or name

English

0 references

publication date

1 November 2011

1 reference

Journal of Chemical Physics

16 September 2017

1 reference

16 September 2017

135

1 reference

16 September 2017

194108

1 reference

16 September 2017

19

1 reference

All-atom empirical potential for molecular modeling and dynamics studies of proteins

16 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

The SIESTA method; developments and applicability

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Differential geometry based solvation model II: Lagrangian formulation

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Differential geometry based solvation model I: Eulerian formulation

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

22 September 2017

Implicit solvent models

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Assessing implicit models for nonpolar mean solvation forces: the importance of dispersion and volume terms

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Force fields for protein simulations

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

The Poisson-Boltzmann equation for biomolecular electrostatics: a tool for structural biology

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Electrostatics of nanosystems: application to microtubules and the ribosome

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Generalized born models of macromolecular solvation effects

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Classical electrostatics in biology and chemistry

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

The interpretation of protein structures: Estimation of static accessibility

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Electrostatic interactions in macromolecules: theory and applications

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Areas, volumes, packing and protein structure

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Differential geometry based multiscale models

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Beyond the Poisson-Boltzmann model: modeling biomolecule-water and water-water interactions.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Geometric and potential driving formation and evolution of biomolecular surfaces.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Dipolar Poisson-Boltzmann equation: ions and dipoles close to charge interfaces.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Treatment of charge singularities in implicit solvent models.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Treatment of geometric singularities in implicit solvent models.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Minimal molecular surfaces and their applications.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Highly accurate biomolecular electrostatics in continuum dielectric environments.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

A new quantum method for electrostatic solvation energy of protein.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Quantum mechanical continuum solvation models.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3248025

Atomic charges derived from electrostatic potentials: A detailed study

20 August 2018

1 reference

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

21 January 2018

1 reference

Distributed multipole analysis

21 January 2018

1 reference

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

21 January 2018

1 reference

The SIESTA method forab initioorder-Nmaterials simulation

21 January 2018

1 reference

Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

21 January 2018

1 reference

Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program

21 January 2018

1 reference

Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22112067

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Solvent density inhomogeneities and solvation free energies in supercritical diatomic fluids: a density functional approach

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22112067

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Self-consistent order-N density-functional calculations for very large systems

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22112067

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1063/1.3660212

1 reference

16 September 2017

1 reference

16 September 2017

1 reference

PMCID

3248025