(Q34155424)

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Application of charge density methods to a protein model compound: calculation of Coulombic intermolecular interaction energies from the experimental charge density

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scholarly article

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Europe PubMed Central

PubMed publication ID

31 July 2017

Application of charge density methods to a protein model compound: calculation of Coulombic intermolecular interaction energies from the experimental charge density (English)

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Europe PubMed Central

PubMed publication ID

31 July 2017

author name string

Xue Li

1

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Europe PubMed Central

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31 July 2017

Guang Wu

2

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31 July 2017

Yuriy A Abramov

3

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31 July 2017

Anatoliy V Volkov

4

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31 July 2017

Philip Coppens

5

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31 July 2017

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publication date

9 September 2002

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31 July 2017

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

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31 July 2017

99

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31 July 2017

19

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Europe PubMed Central

PubMed publication ID

31 July 2017

12132-12137

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Europe PubMed Central

PubMed publication ID

31 July 2017

Chemical applications of X-ray charge-density analysis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=129410

5 July 2018

Charge density study of N-acetyl-L-tyrosine ethyl ester monohydrate derived from CCD area detector data

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=129410

5 July 2018

Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=129410

5 July 2018

Towards the charge-density study of proteins: a room-temperature scorpion-toxin structure at 0.96 A resolution as a first test case.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=129410

5 July 2018

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=129410

5 July 2018

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

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

Density-functional thermochemistry. III. The role of exact exchange

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

Testing aspherical atom refinements on small-molecule data sets

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

Electron density in the peptide bonds of crambin

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

The experimental charge-density approach in the evaluation of intermolecular interactions. Application of a new module of the XD programming package to several solids including a pentapeptide

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

A simple quantitative model of hydrogen bonding

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

Density-optimized radial exponents for X-ray charge-density refinement from ab initio crystal calculations

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

Atom–atom potentials via electron gas theory

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.192438999

21 January 2018

Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate

1 reference

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21 January 2018

Identifiers

10.1073/PNAS.192438999

1 reference

Europe PubMed Central

PubMed publication ID

31 July 2017

2002PNAS...9912132L

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PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

31 July 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

31 July 2017

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