(Q33531677)

27 July 2017

title

CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol (English)

1 reference

27 July 2017

1 reference

1 reference

Elizabeth Hatcher

1

1 reference

27 July 2017

Olgun Guvench

series ordinal

2

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27 July 2017

Alexander D Mackerell

series ordinal

3

1 reference

27 July 2017

language of work or name

1 reference

1 April 2009

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Journal of Chemical Theory and Computation

27 July 2017

published in

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27 July 2017

volume

5

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27 July 2017

issue

5

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27 July 2017

page(s)

1315-1327

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

27 July 2017

cites work

1 reference

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Additive empirical force field for hexopyranose monosaccharides

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Automated conformational energy fitting for force-field development.

21 June 2018

1 reference

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Molecular dynamics studies of polyethylene oxide and polyethylene glycol: hydrodynamic radius and shape anisotropy.

21 June 2018

1 reference

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GLYCAM06: a generalizable biomolecular force field. Carbohydrates

21 June 2018

1 reference

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Advances in methods and algorithms in a modern quantum chemistry program package.

21 June 2018

1 reference

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Empirical force fields for biological macromolecules: overview and issues.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics 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=2760998

An improved OPLS-AA force field for carbohydrates

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

The Cambridge Structural Database: a quarter of a million crystal structures and rising

21 June 2018

2 references

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21 June 2018

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Solvent interactions determine carbohydrate conformation

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Molecular modeling of the aldose reductase-inhibitor complex based on the X-ray crystal structure and studies with single-site-directed mutants

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Canonical dynamics: Equilibrium phase-space distributions

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

VMD: visual molecular dynamics

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Inositol trisphosphate, a novel second messenger in cellular signal transduction

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Inositol 1,4,5-trisphosphate induces calcium release from sarcoplasmic reticulum of skeletal muscle

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

A new GROMOS force field for hexopyranose-based carbohydrates

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Synthesis, activity, and molecular modeling studies of novel human aldose reductase inhibitors based on a marine natural product

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Alcohols, ethers, carbohydrates, and related compounds. IV. Carbohydrates

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Carbohydrate solution simulations: producing a force field with experimentally consistent primary alcohol rotational frequencies and populations

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Polyunsaturated fatty acids in lipid bilayers: intrinsic and environmental contributions to their unique physical properties.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2760998

Synthesis, activity, and molecular modeling of a new series of tricyclic pyridazinones as selective aldose reductase inhibitors

31 October 2018

1 reference

12 December 2020

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model

1 reference

12 December 2020

Quantum Mechanical Analysis of 1,2-Ethanediol Conformational Energetics and Hydrogen Bonding

1 reference

12 December 2020

Computational studies on carbohydrates: in vacuo studies using a revised AMBER force field, AMB99C, designed for alpha-(1-->4) linkages

1 reference

12 December 2020

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

1 reference

12 December 2020

Spin Diffusion Measurements: Spin Echoes in the Presence of a Time-Dependent Field Gradient

1 reference

27 May 2022

https://opencitations.net/index/coci/api/v1/citations/10.1063/1.1695690

Identifiers

DOI

10.1021/CT9000608

1 reference

release_d6kgiq5zlzesnbpid4maig6oaa

27 July 2017

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/d6kgiq5zlzesnbpid4maig6oaa

24 November 2022

mapped directly with Wikidata item

PMC publication ID

2760998

1 reference

27 July 2017

1 reference