A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field (Q36644630)

15 August 2017

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

1 reference

15 August 2017

0 references

Jin Yu Xiang

1

1 reference

PMC publication ID

3584243

15 August 2017

Jay W Ponder

series ordinal

2

1 reference

15 August 2017

5 December 2012

1 reference

Journal of Computational Chemistry

15 August 2017

1 reference

15 August 2017

34

1 reference

15 August 2017

9

1 reference

15 August 2017

739-749

1 reference

Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules

15 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

Density functional theory for transition metals and transition metal chemistry

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

Bioorganometallic chemistry--from teaching paradigms to medicinal applications

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

Angles between orthogonal spd bond orbitals with maximum strength

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

Force fields for protein simulations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

Simulation of Ca2+ and Mg2+ solvation using polarizable atomic multipole potential.

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

Ion solvation thermodynamics from simulation with a polarizable force field

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

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

20 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3584243

The Nature of the Interatomic Forces in Metals

20 September 2018

1 reference

A Resonating-Valence-Bond Theory of Metals and Intermetallic Compounds

21 January 2018

1 reference

Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 2. Applications to Hypervalent Molecules of the P-Block

21 January 2018

1 reference

Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 3. Applications to Transition Metal Alkyls and Hydrides

21 January 2018

1 reference

Factors influencing Jahn-Teller distortions in six-coordinate copper(II) and low-spin nickel(II) complexes

21 January 2018

1 reference

Stability of Polyatomic Molecules in Degenerate Electronic States. I. Orbital Degeneracy

21 January 2018

1 reference

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

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

21 January 2018

1 reference

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

21 January 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

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

Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure

1 reference

12 December 2020

Modern aspects of the Jahn-Teller effect theory and applications to molecular problems

1 reference

12 December 2020

Identifiers

DOI

10.1002/JCC.23190

1 reference

15 August 2017

journals/jcc/XiangP13

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PMC publication ID

3584243

15 August 2017

PubMed publication ID

23212979

1 reference

PMC publication ID

3584243