CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol. - Wikidata - awgldk - TriplyDB

CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol.

CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol.

http://www.wikidata.org/entity/Q33531677

about

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields Counterion-mediated cluster formation by polyphosphoinositides X-ray Structure and Molecular Dynamics Simulations of Endoglucanase 3 from Trichoderma harzianum: Structural Organization and Substrate Recognition by Endoglucanases That Lack Cellulose Binding Module A new crystal form of MshB from Mycobacterium tuberculosis with glycerol and acetate in the active site suggests the catalytic mechanism Investigation of Carbohydrate Recognition via Computer Simulation Recent Developments and Applications of the CHARMM force fields Impact of ribosomal modification on the binding of the antibiotic telithromycin using a combined grand canonical monte carlo/molecular dynamics simulation approach An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications CHARMM additive and polarizable force fields for biophysics and computer-aided drug design Distinct glycan topology for avian and human sialopentasaccharide receptor analogues upon binding different hemagglutinins: a molecular dynamics perspective.Molecular-level simulation of pandemic influenza glycoproteins.Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins Conformational properties of α- or β-(1→6)-linked oligosaccharides: Hamiltonian replica exchange MD simulations and NMR experiments.Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein.CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides.CHARMM additive all-atom force field for aldopentofuranoses, methyl-aldopentofuranosides, and fructofuranose.CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses CHARMM additive all-atom force field for glycosidic linkages in carbohydrates involving furanoses.Influence of solvent and intramolecular hydrogen bonding on the conformational properties of o-linked glycopeptides Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator.CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling.Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations.Polymerization effect of electrolytes on hydrogen-bonding cryoprotectants: ion-dipole interactions between metal ions and glycerol.Carbohydrate force fields On calculation of the electrostatic potential of a phosphatidylinositol phosphate-containing phosphatidylcholine lipid membrane accounting for membrane dynamics.Membrane association of the PTEN tumor suppressor: neutron scattering and MD simulations reveal the structure of protein-membrane complexes.Physical chemistry and membrane properties of two phosphatidylinositol bisphosphate isomers Revealing the Mechanisms of Protein Disorder and N-Glycosylation in CD44-Hyaluronan Binding Using Molecular Simulation Molecular dynamics simulations of glycoproteins using CHARMM.Current status of protein force fields for molecular dynamics simulations.Structure and orientation of bovine lactoferrampin in the mimetic bacterial membrane as revealed by solid-state NMR and molecular dynamics simulation.The solution structures of native and patient monomeric human IgA1 reveal asymmetric extended structures: implications for function and IgAN disease Taste of sugar at the membrane: thermodynamics and kinetics of the interaction of a disaccharide with lipid bilayers Conformational determinants of the activity of antiproliferative factor glycopeptide.The FMO complex in a glycerol-water mixture The Interaction of Sorbitol with Caffeine in Aqueous Solution.Bifurcated hydrogen bonding and asymmetric fluctuations in a carbohydrate crystal studied via X-ray crystallography and computational analysis.Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.Structure and response to flow of the glycocalyx layer.Quantum and all-atom molecular dynamics simulations of protonation and divalent ion binding to phosphatidylinositol 4,5-bisphosphate (PIP2).

P2860

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P2860

CHARMM Additive All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates and Inositol.

http://www.wikidata.org/entity/Q33531677

description

2009 nî lūn-bûn

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2009 թուականի Ապրիլին հրատարակուած գիտական յօդուած

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2009 թվականի ապրիլին հրատարակված գիտական հոդված

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2009年の論文

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2009年論文

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2009年論文

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2009年論文

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2009年論文

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2009年论文

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

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Journal of Chemical Theory and Computation

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CHARMM Additive All-Atom Force ...... ic Carbohydrates and Inositol.

@en

P2093

Alexander D Mackerell

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Elizabeth Hatcher

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Olgun Guvench

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P2860

Canonical dynamics: Equilibrium phase-space distributions

Solvent interactions determine carbohydrate conformation

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

VMD: visual molecular dynamics

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

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

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

Inositol trisphosphate, a novel second messenger in cellular signal transduction

Automated conformational energy fitting for force-field development.

Additive empirical force field for hexopyranose monosaccharides

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1315-1327

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scholarly article

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10.1021/CT9000608

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5

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5

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2009-04-01T00:00:00Z

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41452777

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20160980

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2760998

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