MATCH: an atom-typing toolset for molecular mechanics force fields. - Wikidata - awgldk - TriplyDB

MATCH: an atom-typing toolset for molecular mechanics force fields.

MATCH: an atom-typing toolset for molecular mechanics force fields.

http://www.wikidata.org/entity/Q34063434

about

Vienna-PTM web server: a toolkit for MD simulations of protein post-translational modifications Opening and closing of the bacterial RNA polymerase clamp Molecular Determinants Underlying Binding Specificities of the ABL Kinase Inhibitors: Combining Alanine Scanning of Binding Hot Spots with Network Analysis of Residue Interactions and Coevolution Role of Annular Lipids in the Functional Properties of Leucine Transporter LeuT Proteomicelles All-Atom Molecular Dynamics of Virus Capsids as Drug Targets A multiscale computational modelling approach predicts mechanisms of female sex risk in the setting of arousal-induced arrhythmias.Fragment-based docking: development of the CHARMMing Web user interface as a platform for computer-aided drug design.Effect of magnesium on calcium and oxalate ion binding.Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes.Computational modeling of the N-terminus of the human dopamine transporter and its interaction with PIP2 -containing membranes.Conformational dynamics of a regulator of G-protein signaling protein reveals a mechanism of allosteric inhibition by a small molecule.Functional mechanism of C-terminal tail in the enzymatic role of porcine testicular carbonyl reductase: a combined experiment and molecular dynamics simulation study of the C-terminal tail in the enzymatic role of PTCR.Multi-Site λ-dynamics for simulated Structure-Activity Relationship studies Distinctly Different Glass Transition Behaviors of Trehalose Mixed with Na2HPO 4 or NaH 2PO 4: Evidence for its Molecular Origin.The Molecular Basis of Polyunsaturated Fatty Acid Interactions with the Shaker Voltage-Gated Potassium Channel Substrate-induced unlocking of the inner gate determines the catalytic efficiency of a neurotransmitter:sodium symporter.CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues.Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.Rapid parameterization of small molecules using the Force Field Toolkit.Molecular mechanics.Galactoside-binding site in LacY.Flexible CDOCKER: Development and application of a pseudo-explicit structure-based docking method within CHARMM CHARMM-GUI 10 years for biomolecular modeling and simulation.Performance of Protein-Ligand Force Fields for the Flavodoxin-Flavin Mononucleotide System.Quantum-Assisted Metrology of Neutral Vitamins in the Gas Phase.The cellular membrane as a mediator for small molecule interaction with membrane proteins.Novel compstatin family peptides inhibit complement activation by drusen-like deposits in human retinal pigmented epithelial cell cultures.Ligand modulation of sidechain dynamics in a wild-type human GPCR.A drug pocket at the lipid bilayer-potassium channel interface.Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations.Multipolar electrostatics.CDOCKER and λ-dynamics for prospective prediction in D₃R Grand Challenge 2.Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges.Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.Adaptive Landscape Flattening Accelerates Sampling of Alchemical Space in Multisite λ Dynamics.CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules.LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.Permeability and ammonia selectivity in aquaporin TIP2;1: linking structure to function.A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase.

P2860

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P2860

MATCH: an atom-typing toolset for molecular mechanics force fields.

http://www.wikidata.org/entity/Q34063434

description

2011 nî lūn-bûn

@nan

2011 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած

@hyw

2011 թվականի նոյեմբերին հրատարակված գիտական հոդված

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2011年の論文

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2011年論文

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2011年論文

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2011年論文

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2011年論文

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2011年論文

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2011年论文

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name

MATCH: an atom-typing toolset for molecular mechanics force fields.

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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Journal of Computational Chemistry

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MATCH: an atom-typing toolset for molecular mechanics force fields.

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P2093

Charles L Brooks

http://www.w3.org/2001/XMLSchema#string

Daniel J Price

http://www.w3.org/2001/XMLSchema#string

Jennifer L Knight

http://www.w3.org/2001/XMLSchema#string

Joseph D Yesselman

http://www.w3.org/2001/XMLSchema#string

P2860

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

CHARMM: the biomolecular simulation program

PRODRG: a tool for high-throughput crystallography of protein-ligand complexes

Target-oriented and diversity-oriented organic synthesis in drug discovery

Development and testing of a general amber force field

Automatic atom type and bond type perception in molecular mechanical calculations

A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

Long-timescale molecular dynamics simulations of protein structure and function.

Virtual screening in drug discovery -- a computational perspective.

Empirical force fields for biological macromolecules: overview and issues.

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189-202

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scholarly article

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10.1002/JCC.21963

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2

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33

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2011-11-01T00:00:00Z

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51760029

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22042689

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3228871

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