(Q33726866)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20300554%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

title

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field (English)

1 reference

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21 January 2020

1 reference

1

1 reference

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21 January 2020

Alex MacKerell

7

1 reference

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21 January 2020

author name string

Troy W Whitfield

2

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21 January 2020

Edward Harder

3

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21 January 2020

Guillaume Lamoureux

4

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21 January 2020

Igor Vorobyov

5

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21 January 2020

Victor M Anisimov

6

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21 January 2020

Benoît Roux

8

1 reference

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21 January 2020

publication date

1 January 2010

1 reference

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Journal of Chemical Theory and Computation

21 January 2020

published in

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21 January 2020

volume

6

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21 January 2020

issue

3

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21 January 2020

page(s)

774-786

1 reference

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A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models

21 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=2838399

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

On the utilization of energy minimization to the study of ion selectivity

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Many-body polarization effects and the membrane dipole potential

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

On the origin of the electrostatic potential difference at a liquid-vacuum interface

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Single-molecule nonequilibrium periodic Mg2+-concentration jump experiments reveal details of the early folding pathways of a large RNA.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Understanding the dielectric properties of liquid amides from a polarizable force field.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Polarizable empirical force field for aromatic compounds based on the classical drude oscillator

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Role of Na+ and K+ in enzyme function

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Coordination numbers of alkali metal ions in aqueous solutions

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Ion permeation through a narrow channel: using gramicidin to ascertain all-atom molecular dynamics potential of mean force methodology and biomolecular force fields

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Metal ions and RNA folding: a highly charged topic with a dynamic future

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Principles governing Mg, Ca, and Zn binding and selectivity in proteins.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Structure of the gating domain of a Ca2+-activated K+ channel complexed with Ca2+/calmodulin

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Canonical dynamics: Equilibrium phase-space distributions

21 June 2018

1 reference

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Valence selectivity of the gramicidin channel: a molecular dynamics free energy perturbation study

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Crystal structure of a group I ribozyme domain: principles of RNA packing

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Condensation of DNA by multivalent cations: Considerations on mechanism

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Developing Improved Charge Sets for the Modeling of the KcsA K(+) Channel Using QM/MM Electrostatic Potentials

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Development of a nonlinear classical polarization model for liquid water and aqueous solutions: COS/D.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Polarizable empirical force field for the primary and secondary alcohol series based on the classical Drude model.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Evolution of binding sites for zinc and calcium ions playing structural roles

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

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

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Computation of methodology-independent ionic solvation free energies from molecular simulations. II. The hydration free energy of the sodium cation.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Zn protein simulations including charge transfer and local polarization effects

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Ion solvation thermodynamics from simulation with a polarizable force field

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2838399

Mg2+-dependent folding of a large ribozyme without kinetic traps

30 October 2018

1 reference

12 December 2020

Absolute hydration free energy scale for alkali and halide ions established from simulations with a polarizable force field

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

Absolute hydration entropies of alkali metal ions from molecular dynamics simulations

1 reference

12 December 2020

Car-Parrinello Molecular Dynamics Simulations of CaCl2 Aqueous Solutions.

1 reference

12 December 2020

Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions

1 reference

12 December 2020

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator

1 reference

12 December 2020

Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers

1 reference

12 December 2020

Polarizable Force Fields: History, Test Cases, and Prospects

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT900576A

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20300554%20AND%20SRC:MED&resulttype=core&format=json

21 January 2020

1 reference

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21 January 2020

PubMed publication ID

20300554

1 reference