(Q33946765)

30 July 2017

title

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory (English)

1 reference

density functional theory

30 July 2017

main subject

1 reference

Lingchun Song

1

1 reference

30 July 2017

Jaebeom Han

2

1 reference

30 July 2017

Yen-lin Lin

3

1 reference

30 July 2017

Wangshen Xie

4

1 reference

30 July 2017

Jiali Gao

5

1 reference

30 July 2017

language of work or name

English

0 references

publication date

1 October 2009

1 reference

30 July 2017

number of pages

9

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Journal of Physical Chemistry A

inferred from page(s)

published in

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30 July 2017

volume

113

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30 July 2017

issue

43

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30 July 2017

page(s)

11656-11664

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X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

30 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

The Design of a Next Generation Force Field: The X-POL Potential

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

Incorporation of a QM/MM buffer zone in the variational double self-consistent field method

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

Quantum mechanical study of the nonbonded forces in water-methanol complexes

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

The birth of computational structural biology

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

Dynamics of folded proteins

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

Effective interaction energy of water dimer at room temperature: an experimental and theoretical study.

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes

29 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2893562

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges

29 October 2018

1 reference

12 December 2020

A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials

1 reference

12 December 2020

Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method

1 reference

12 December 2020

Special Issue on Polarization

1 reference

12 December 2020

Refinement of protein conformations using a macromolecular energy minimization procedure

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP902710A

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30 July 2017

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30 July 2017

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