(Q42738638)

6 November 2017

An Angular Overlap Model for Cu(II) Ion in the AMOEBA Polarizable Force Field (English)

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6 November 2017

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Jin Yu Xiang

1

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6 November 2017

Jay W Ponder

series ordinal

2

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6 November 2017

language of work or name

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1 January 2014

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Journal of Chemical Theory and Computation

6 November 2017

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6 November 2017

10

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6 November 2017

1

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6 November 2017

298-311

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A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field

6 November 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Current status of the AMOEBA polarizable force field

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Density functional theory for transition metals and transition metal chemistry

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Bioorganometallic chemistry--from teaching paradigms to medicinal applications

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Angles between orthogonal spd bond orbitals with maximum strength

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Semiempirical hybrid density functional with perturbative second-order correlation

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Computational approaches to structural and functional analysis of plastocyanin and other blue copper proteins.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Force fields for protein simulations

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Structural and Functional Aspects of Metal Sites in Biology

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

The functional form of angular forces around transition metal ions in biomolecules

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

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

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Crystal structure of spinach plastocyanin at 1.7 A resolution

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(II) aqua complexes

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Modeling of the various minima on the potential energy surface of bispidine copper(II) complexes: a further test for ligand field molecular mechanics

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Molecular modelling of Jahn-Teller distortions in Cu(II)N6 complexes: elongations, compressions and the pathways in between

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Molecular modelling for coordination compounds: Cu(II)-amine complexes

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Distorted five-fold coordination of Cu2+(aq) from a Car-Parrinello molecular dynamics simulation.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

The solution structure of [Cu(aq)]2+ and its implications for rack-induced bonding in blue copper protein active sites.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Nickel complexes of carboxylate-containing polydentate ligands as models for the active site of urease

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

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

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

A new molecular mechanics force field for the oxidized form of blue copper proteins.

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4102146

DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment

16 August 2018

1 reference

12 December 2020

Valence bond concepts applied to the molecular mechanics description of molecular shapes. 4. Transition metals with pi-bonds

1 reference

12 December 2020

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

1 reference

12 December 2020

Dynamics of ligand exchange mechanism at Cu(II) in water: an ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region

1 reference

12 December 2020

Comprehensive molecular mechanics model for oxidized type I copper proteins: active site structures, strain energies, and entatic bulging

1 reference

12 December 2020

Classical simulations with the POLIR potential describe the vibrational spectroscopy and energetics of hydration: divalent cations, from solvation to coordination complex

1 reference

12 December 2020

Ligand field and density functional descriptions of the d-states and bonding in transition metal complexes

1 reference

12 December 2020

Cu(aq)+/Cu(aq)2+ redox reaction exhibits strong nonlinear solvent response due to change in coordination number

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT400778H

1 reference

6 November 2017

1 reference

6 November 2017

PubMed publication ID

25045338

1 reference