(Q38625060)

4 September 2017

Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models (English)

1 reference

4 September 2017

1

1 reference

4 September 2017

language of work or name

English

0 references

publication date

1 February 2012

1 reference

Journal of Chemical Physics

4 September 2017

1 reference

4 September 2017

136

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4 September 2017

6

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4 September 2017

064518

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

4 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

A displaced-solvent functional analysis of model hydrophobic enclosures

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluid

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

The inhomogeneous structure of water at ambient conditions

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Role of the active-site solvent in the thermodynamics of factor Xa ligand binding

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Extraction of configurational entropy from molecular simulations via an expansion approximation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Tetrahedral structure or chains for liquid water.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

A general purpose model for the condensed phases of water: TIP4P/2005

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Scalable molecular dynamics with NAMD

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Structural properties of water: comparison of the SPC, SPCE, TIP4P, and TIP5P models of water

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction Surface

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Topological hydrogen-bond definition to characterize the structure and dynamics of liquid water.

23 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Thermodynamics of buried water clusters at a protein-ligand binding interface

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

A modified TIP3P water potential for simulation with Ewald summation

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Energetics of hydrogen bond network rearrangements in liquid water.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

The structure of the first coordination shell in liquid water

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4766739

A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

31 August 2018

1 reference

The missing term in effective pair potentials

21 January 2018

1 reference

A polarizable model of water for molecular dynamics simulations of biomolecules

21 January 2018

1 reference

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

1 reference

Improved simulation of liquid water by molecular dynamics

21 January 2018

1 reference

Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation

21 January 2018

1 reference

The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use

21 January 2018

1 reference

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

Revised TIPS for simulations of liquid water and aqueous solutions

21 January 2018

1 reference

Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact

21 January 2018

1 reference

A simple polarizable model of water based on classical Drude oscillators

21 January 2018

1 reference

Relationship between structural order and the anomalies of liquid water

21 January 2018

1 reference

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

Free energy of liquid water from a computer simulation via cell theory

21 January 2018

1 reference

12 December 2020

On the Role of Water Models in Quantifying the Binding Free Energy of Highly Conserved Water Molecules in Proteins: The Case of Concanavalin A

1 reference

12 December 2020

Radial distribution functions and densities for the SPC/E, TIP4P and TIP5P models for liquid water and ices Ih, Ic, II, III, IV, V, VI, VII, VIII, IX, XI and XII

1 reference

12 December 2020

Ultrafast 2D IR anisotropy of water reveals reorientation during hydrogen-bond switching

1 reference

12 December 2020

Physical nature of higher-order mutual information: intrinsic correlations and frustration

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.3683447

1 reference

release_upwok6r6mbfztege33ry7qym4q

4 September 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/upwok6r6mbfztege33ry7qym4q

24 November 2022

mapped directly with Wikidata item

1 reference

4 September 2017

PubMed publication ID

22360206

1 reference