(Q37063030)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18376946%20AND%20SRC:MED&resulttype=core&format=json

5 January 2020

title

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach (English)

1 reference

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5 January 2020

4

1 reference

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5 January 2020

author name string

Xiancheng Zeng

1

1 reference

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5 January 2020

Hao Hu

2

1 reference

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5 January 2020

Xiangqian Hu

3

1 reference

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5 January 2020

Weitao Yang

5

1 reference

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5 January 2020

language of work or name

English

0 references

publication date

1 March 2008

1 reference

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Journal of Chemical Physics

5 January 2020

published in

1 reference

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5 January 2020

volume

128

1 reference

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5 January 2020

issue

12

1 reference

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5 January 2020

page(s)

124510

1 reference

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

5 January 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3730858

QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3730858

Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3730858

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3730858

Unified Approach for Molecular Dynamics and Density-Functional Theory

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3730858

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3730858

Density-functional exchange-energy approximation with correct asymptotic behavior

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3730858

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3730858

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I

29 September 2017

1 reference

Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I

21 January 2018

1 reference

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. II. Applications to Data on the Rates of Isotopic Exchange Reactions

21 January 2018

1 reference

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. III. Applications to Data on the Rates of Organic Redox Reactions

21 January 2018

1 reference

Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

21 January 2018

1 reference

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.

21 January 2018

1 reference

Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.

21 January 2018

1 reference

Calculation of redox properties: understanding short- and long-range effects in rubredoxin

21 January 2018

1 reference

Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods

21 January 2018

1 reference

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin

21 January 2018

1 reference

ON THE THEORY OF OXIDATION—REDUCTION REACTIONS INVOLVING ELECTRON TRANSFER. V. COMPARISON AND PROPERTIES OF ELECTROCHEMICAL AND CHEMICAL RATE CONSTANTS1

21 January 2018

1 reference

Ab initio molecular dynamics for molecules with variable numbers of electrons.

21 January 2018

1 reference

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

21 January 2018

1 reference

Molecular grand-canonical ensemble density functional theory and exploration of chemical space.

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution

21 January 2018

1 reference

High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

21 January 2018

1 reference

Computational Electrochemistry: The Aqueous Ru3+|Ru2+Reduction Potential

21 January 2018

1 reference

Realistic quantitative descriptions of electron transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics

21 January 2018

1 reference

12 December 2020

Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory

1 reference

12 December 2020

Molecular Mechanics (MM3) Parameters for Ruthenium(II)-Polypyridyl Complexes

1 reference

12 December 2020

Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.2832946

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18376946%20AND%20SRC:MED&resulttype=core&format=json

5 January 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18376946%20AND%20SRC:MED&resulttype=core&format=json

5 January 2020

PubMed publication ID

18376946

1 reference