Variational approach for nonpolar solvation analysis (Q36218263)

12 August 2017

Variational approach for nonpolar solvation analysis (English)

1 reference

12 August 2017

5

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12 August 2017

Shan Zhao

2

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author name string

Zhan Chen

1

1 reference

12 August 2017

Jaehun Chun

3

1 reference

12 August 2017

Dennis G Thomas

4

1 reference

12 August 2017

Peter W Bates

6

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12 August 2017

G W Wei

7

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12 August 2017

language of work or name

English

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publication date

1 August 2012

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Journal of Chemical Physics

12 August 2017

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12 August 2017

137

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12 August 2017

8

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12 August 2017

084101

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Variational multiscale models for charge transport.

12 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Differential geometry based solvation model. III. Quantum formulation

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Differential geometry based solvation model II: Lagrangian formulation

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Differential geometry based solvation model I: Eulerian formulation

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Liquid-structure forces and electrostatic modulation of biomolecular interactions in solution

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Force fields for protein simulations

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: applications to the molecular systems and geometric objects

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Reduced surface: an efficient way to compute molecular surfaces

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

The interpretation of protein structures: Estimation of static accessibility

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Hydrophobic effect in protein folding and other noncovalent processes involving proteins

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Areas, volumes, packing and protein structure

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Multiscale molecular dynamics using the matched interface and boundary method

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Differential geometry based multiscale models

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Assessing the performance of implicit solvation models at a nucleic acid surface

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

A continuum model for protein-protein interactions: application to the docking problem.

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

Contribution to the thermodynamics of protein folding from the reduction in water-accessible nonpolar surface area.

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

The interdependence of protein surface topography and bound water molecules revealed by surface accessibility and fractal density measures

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

An integral equation theory for inhomogeneous molecular fluids: the reference interaction site model approach.

29 June 2018

1 reference

New method for the calculation of the pair correlation function. I

21 January 2018

1 reference

Analysis of Classical Statistical Mechanics by Means of Collective Coordinates

21 January 2018

1 reference

Exact Solution of the Percus-Yevick Integral Equation for Hard Spheres

21 January 2018

1 reference

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

21 January 2018

1 reference

Cation-pi interactions in protein-protein interfaces

21 January 2018

1 reference

Functionally linked hydration changes in Escherichia coli aspartate transcarbamylase and its catalytic subunit.

21 January 2018

1 reference

Minimal molecular surfaces and their applications.

21 January 2018

1 reference

Geometric and potential driving formation and evolution of biomolecular surfaces.

21 January 2018

1 reference

Application of the level-set method to the implicit solvation of nonpolar molecules

21 January 2018

1 reference

The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators

21 January 2018

1 reference

AGBNP: an analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling.

21 January 2018

1 reference

An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors

21 January 2018

1 reference

Evaluation of the influence of the internal aqueous solvent structure on electrostatic interactions at the protein-solvent interface by nonlocal continuum electrostatic approach

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3436914

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

21 October 2018

1 reference

Absorption classification of oral drugs based on molecular surface properties

21 January 2018

1 reference

12 December 2020

DNA binding and bending by HMG boxes: energetic determinants of specificity

1 reference

12 December 2020

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

1 reference

12 December 2020

Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.4745084

1 reference

release_q57yg6hpmjgllht6ck5lmdpqze

12 August 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/q57yg6hpmjgllht6ck5lmdpqze

24 November 2022

mapped directly with Wikidata item

1 reference

12 August 2017

PubMed publication ID

22938212

1 reference