Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations. (Q34347574)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22821581%20AND%20SRC:MED&resulttype=core&format=json

8 February 2020

title

Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations (English)

1 reference

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8 February 2020

0 references

1 reference

1

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8 February 2020

Xibing He

2

1 reference

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8 February 2020

Kenno Vanommeslaeghe

3

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8 February 2020

Alex MacKerell

4

1 reference

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8 February 2020

author name string

Wenbo Yu

1

1 reference

1 August 2017

Xibing He

2

1 reference

1 August 2017

Kenno Vanommeslaeghe

3

1 reference

1 August 2017

Alexander D MacKerell

4

1 reference

1 August 2017

publication date

23 July 2012

1 reference

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Journal of Computational Chemistry

8 February 2020

published in

1 reference

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8 February 2020

volume

33

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8 February 2020

issue

31

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8 February 2020

page(s)

2451-2468

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Sulfonate-containing thiiranes as selective gelatinase inhibitors

8 February 2020

cites work

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6 July 2018

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Recent Developments and Applications of the CHARMM force fields

6 July 2018

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CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling.

6 July 2018

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Design, synthesis, and validation of a β-turn mimetic library targeting protein-protein and peptide-receptor interactions

6 July 2018

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Impact of 2'-hydroxyl sampling on the conformational properties of RNA: update of the CHARMM all-atom additive force field for RNA.

6 July 2018

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Ionic liquid-induced unprecedented size enhancement of aggregates within aqueous sodium dodecylbenzene sulfonate.

6 July 2018

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Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface.

6 July 2018

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Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types

6 July 2018

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Update 1 of: Beta-strand mimetics.

6 July 2018

1 reference

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CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses

6 July 2018

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CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

6 July 2018

1 reference

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CHARMM: the biomolecular simulation program

6 July 2018

1 reference

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Additive empirical force field for hexopyranose monosaccharides

6 July 2018

1 reference

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Sulfonate derivatives of naphtho[2,3-b]thiophen-4(9H)-one and 9(10H)-anthracenone as highly active antimicrotubule agents. Synthesis, antiproliferative activity, and inhibition of tubulin polymerization

6 July 2018

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Taurine analogues; a new class of therapeutics: retrospect and prospects

6 July 2018

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Methyl methanesulfonate (MMS) produces heat-labile DNA damage but no detectable in vivo DNA double-strand breaks

6 July 2018

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Sulfamates and their therapeutic potential

6 July 2018

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Empirical force fields for biological macromolecules: overview and issues.

6 July 2018

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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

6 July 2018

1 reference

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Antiviral sulfonamide derivatives

6 July 2018

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

6 July 2018

2 references

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6 July 2018

Non-steroidal and steroidal sulfamates: new drugs for cancer therapy

21 January 2018

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The sulfamate functional group as a new anchor for solid-phase organic synthesis

6 July 2018

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Canonical dynamics: Equilibrium phase-space distributions

6 July 2018

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Inhibition of tobacco bacterial wilt with sulfone derivatives containing an 1,3,4-oxadiazole moiety.

6 July 2018

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Molecular structure and conformations of para-methylbenzene sulfonamide and ortho-methylbenzene sulfonamide: gas electron diffraction and quantum chemical calculations study.

21 January 2018

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Conformational and vibrational analysis of methyl methanesulfonate, CH3SO2OCH3.

21 January 2018

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Optimization of the CHARMM additive force field for DNA: Improved treatment of the BI/BII conformational equilibrium.

21 January 2018

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

21 January 2018

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Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

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Comparison of simple potential functions for simulating liquid water

21 January 2018

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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

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Replica-exchange molecular dynamics method for protein folding

21 January 2018

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Potential Energy Hypersurfaces of Nucleotide Sugars: Ab Initio Calculations, Force-Field Parametrization, and Exploration of the Flexibility

21 January 2018

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21 January 2018

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21 January 2018

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Synthesis of sulfonamide-bridged glycomimetics

21 January 2018

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PubMed

https://pubmed.ncbi.nlm.nih.gov/22821581

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Evaluation of hydrogen bonding complementarity between a secondary sulfonamide and an alpha-amino acid residue

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22821581

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1002/JCC.23067

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22821581%20AND%20SRC:MED&resulttype=core&format=json

8 February 2020

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22821581%20AND%20SRC:MED&resulttype=core&format=json

8 February 2020

1 reference