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CHARMM: the biomolecular simulation program

CHARMM: the biomolecular simulation program

http://www.wikidata.org/entity/Q24658108

about

The isolation and characterization of β-glucogallin as a novel aldose reductase inhibitor from Emblica officinalis Role of histone tails in structural stability of the nucleosome Putting the pieces together: integrative modeling platform software for structure determination of macromolecular assemblies DelPhi: a comprehensive suite for DelPhi software and associated resources Analyzing effects of naturally occurring missense mutations Molecular recognition of CCR5 by an HIV-1 gp120 V3 loop Molecular dynamics and mutational analysis of the catalytic and translocation cycle of RNA polymerase.The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein-protein interactions with Bak Lesion processing by a repair enzyme is severely curtailed by residues needed to prevent aberrant activity on undamaged DNA MEMO associated with an ErbB2 receptor phosphopeptide reveals a new phosphotyrosine motif The molecular basis for selective inhibition of unconventional mRNA splicing by an IRE1-binding small molecule Many local motions cooperate to produce the adenylate kinase conformational transition Molecular recognition of CXCR4 by a dual tropic HIV-1 gp120 V3 loop Revisiting hydrophobic mismatch with free energy simulation studies of transmembrane helix tilt and rotation Ion access pathway to the transmembrane pore in P2X receptor channels Structure-based discovery of the novel antiviral properties of naproxen against the nucleoprotein of influenza A virus.CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules Opening and closing of the bacterial RNA polymerase clamp Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms Molecular dynamics simulations: advances and applications Bridging scales through multiscale modeling: a case study on protein kinase A Structural Features of the αβTCR Mechanotransduction Apparatus That Promote pMHC Discrimination Modeling enzyme-ligand binding in drug discovery MD Simulations of tRNA and Aminoacyl-tRNA Synthetases: Dynamics, Folding, Binding, and Allostery Membrane Packing Problems: A short Review on computational Membrane Modeling Methods and Tools A review of metabolic and enzymatic engineering strategies for designing and optimizing performance of microbial cell factories Dynamics, flexibility and ligand-induced conformational changes in biological macromolecules: a computational approach Biomolecular electrostatics and solvation: a computational perspective Computational modeling of membrane proteins Theoretical and simulation studies on voltage-gated sodium channels A bottom-up approach to understanding protein layer formation at solid-liquid interfaces.Molecular dynamics, monte carlo simulations, and langevin dynamics: a computational review SwissParam: A fast force field generation tool for small organic molecules SwissDock, a protein-small molecule docking web service based on EADock DSS Spontaneous inward opening of the dopamine transporter is triggered by PIP2-regulated dynamics of the N-terminus Structural analysis of a peptide fragment of transmembrane transporter protein bilitranslocase Novel Phosphotidylinositol 4,5-Bisphosphate Binding Sites on Focal Adhesion Kinase Dynamics of Bcl-xL in water and membrane: molecular simulations Elucidating a key anti-HIV-1 and cancer-associated axis: the structure of CCL5 (Rantes) in complex with CCR5.

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CHARMM: the biomolecular simulation program

http://www.wikidata.org/entity/Q24658108

description

2009 nî lūn-bûn

@nan

2009 թուականի Յուլիսին հրատարակուած գիտական յօդուած

@hyw

2009 թվականի հուլիսին 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年論文

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2009年论文

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name

CHARMM: the biomolecular simulation program

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CHARMM: the biomolecular simulation program

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CHARMM: the biomolecular simulation program

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CHARMM: the biomolecular simulation program

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CHARMM: the biomolecular simulation program

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CHARMM: the biomolecular simulation program

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Journal of Computational Chemistry

P1476

CHARMM: the biomolecular simulation program

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A Caflisch

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A D Mackerell

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A R Dinner

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B R Brooks

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B Roux

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B Tidor

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C B Post

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C L Brooks

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D M York

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G Archontis

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

P2860

Entropy production fluctuation theorem and the nonequilibrium work relation for free energy differences

Multicanonical ensemble: A new approach to simulate first-order phase transitions

Canonical dynamics: Equilibrium phase-space distributions

Cell biology: Ripping up the nuclear envelope

Domain movements in human fatty acid synthase by quantized elastic deformational model.

An implicit membrane generalized born theory for the study of structure, stability, and interactions of membrane proteins.

Balancing solvation and intramolecular interactions: toward a consistent generalized Born force field

Molecular structure of a 9-MDa icosahedral pyruvate dehydrogenase subcomplex containing the E2 and E3 enzymes using cryoelectron microscopy

Atomic solvation parameters applied to molecular dynamics of proteins in solution

Cooperative binding of DNA and CBFbeta to the Runt domain of the CBFalpha studied via MD simulations.

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1545-1614

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151602

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10.1002/JCC.21287

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10

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30

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Lennart Nilsson

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2009-07-01T00:00:00Z

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24429804

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19444816

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computational mathematics

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2810661

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