(Q34628033)

3 August 2017

title

Water properties from first principles: simulations by a general-purpose quantum mechanical polarizable force field (English)

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3 August 2017

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Donchev AG

1

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3 August 2017

Galkin NG

2

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3 August 2017

Illarionov AA

3

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3 August 2017

Khoruzhii OV

4

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3 August 2017

Olevanov MA

5

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3 August 2017

Ozrin VD

6

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3 August 2017

Subbotin MV

7

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3 August 2017

Tarasov VI

8

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3 August 2017

language of work or name

English

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publication date

24 May 2006

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Proceedings of the National Academy of Sciences of the United States of America

3 August 2017

published in

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3 August 2017

volume

103

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3 August 2017

issue

23

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3 August 2017

page(s)

8613-8617

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1466545

3 August 2017

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A quantum mechanical polarizable force field for biomolecular interactions

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1466545

Static and dynamic quantum effects in molecular liquids: a linearized path integral description of water

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1466545

Unified Approach for Molecular Dynamics and Density-Functional Theory

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1466545

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

7 July 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

Basis set convergence studies of Hartree-Fock calculations of molecular properties within the resolution of the identity approximation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1466545

Molecular dynamics with coupling to an external bath

26 October 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

Refinement of protein conformations using a macromolecular energy minimization procedure

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

Hydrogen bonding in water

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0602982103

21 January 2018

Identifiers

DOI

10.1073/PNAS.0602982103

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3 August 2017

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3 August 2017

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