GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit. - sprookjes - yvandenbroek - TriplyDB

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit.

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit.

http://www.wikidata.org/entity/Q29615867

about

AtTRB1–3 Mediates Structural Changes in AtPOT1b to Hold ssDNA Structural diversity of supercoiled DNA.Large scale characterization of the LC13 TCR and HLA-B8 structural landscape in reaction to 172 altered peptide ligands: a molecular dynamics simulation study Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithms Molecular dynamics simulations: advances and applications Genetically modified proteins: functional improvement and chimeragenesis MD Simulations of tRNA and Aminoacyl-tRNA Synthetases: Dynamics, Folding, Binding, and Allostery Structure, Dynamics, and Allosteric Potential of Ionotropic Glutamate Receptor N-Terminal Domains A review of metabolic and enzymatic engineering strategies for designing and optimizing performance of microbial cell factories Interaction between IGFBP7 and insulin: a theoretical and experimental study Docking and migration of carbon monoxide in nitrogenase: the case for gated pockets from infrared spectroscopy and molecular dynamics Molecular switches of the κ opioid receptor triggered by 6'-GNTI and 5'-GNTI.Assembly of the MHC I peptide-loading complex determined by a conserved ionic lock-switch.Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with Gi and Gs.Shearing of the CENP-A dimerization interface mediates plasticity in the octameric centromeric nucleosome.Controls and constrains of the membrane disrupting action of Aurein 1.2.Glutamate transporter homolog-based model predicts that anion-π interaction is the mechanism for the voltage-dependent response of prestin.A conserved leucine occupies the empty substrate site of LeuT in the Na(+)-free return state.Aurone synthase is a catechol oxidase with hydroxylase activity and provides insights into the mechanism of plant polyphenol oxidases.Folding and Stabilization of Native-Sequence-Reversed Proteins.Dynamic Allostery of the Catabolite Activator Protein Revealed by Interatomic Forces Tipping the Scale from Disorder to Alpha-helix: Folding of Amphiphilic Peptides in the Presence of Macroscopic and Molecular Interfaces Ion Concentration- and Voltage-Dependent Push and Pull Mechanisms of Potassium Channel Ion Conduction Two polymorphisms facilitate differences in plasticity between two chicken major histocompatibility complex class I proteins GPCR-ModSim: A comprehensive web based solution for modeling G-protein coupled receptors RNA folding pathways in stop motion.Free energy landscape and transition pathways from Watson-Crick to Hoogsteen base pairing in free duplex DNA A gating mechanism for Pi release governs the mRNA unwinding by eIF4AI during translation initiation.Silencing motifs in the Clr2 protein from fission yeast, Schizosaccharomyces pombe A novel approach of dynamic cross correlation analysis on molecular dynamics simulations and its application to Ets1 dimer-DNA complex Mechanism of lignin inhibition of enzymatic biomass deconstruction The C-terminal random coil region tunes the Ca²⁺-binding affinity of S100A4 through conformational activation Accurate Determination of Conformational Transitions in Oligomeric Membrane Proteins.Common Internal Allosteric Network Links Anesthetic Binding Sites in a Pentameric Ligand-Gated Ion Channel Diversity, Antimicrobial Action and Structure-Activity Relationship of Buffalo Cathelicidins A structural mechanism for calcium transporter headpiece closure.Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy Calculations Nucleoporin's Like Charge Regions Are Major Regulators of FG Coverage and Dynamics Inside the Nuclear Pore Complex Ternary structure reveals mechanism of a membrane diacylglycerol kinase Crystal Structure of an Ammonia-Permeable Aquaporin

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P2860

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit.

http://www.wikidata.org/entity/Q29615867

description

2013 nî lūn-bûn

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2013 թուականի Փետրուարին հրատարակուած գիտական յօդուած

@hyw

2013 թվականի փետրվարին հրատարակված գիտական հոդված

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2013年の論文

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2013年論文

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2013年論文

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2013年論文

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2013年論文

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2013年論文

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2013年论文

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name

GROMACS 4.5: a high-throughput ...... molecular simulation toolkit.

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GROMACS 4.5: a high-throughput ...... molecular simulation toolkit.

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type

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GROMACS 4.5: a high-throughput ...... molecular simulation toolkit.

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GROMACS 4.5: a high-throughput ...... molecular simulation toolkit.

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GROMACS 4.5: a high-throughput ...... molecular simulation toolkit.

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GROMACS 4.5: a high-throughput ...... molecular simulation toolkit.

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Berk Hess

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

Per Larsson

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

Roland Schulz

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

Rossen Apostolov

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Sander Pronk

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

Szilárd Páll

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

P2860

Everything you wanted to know about Markov State Models but were afraid to ask

Atomic-level protein structure refinement using fragment-guided molecular dynamics conformation sampling

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

The free energy landscape of small molecule unbinding

Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site

One-microsecond molecular dynamics simulation of channel gating in a nicotinic receptor homologue

VMD: visual molecular dynamics

Scalable molecular dynamics with NAMD

The Amber biomolecular simulation programs

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845-854

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scholarly article

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31792

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10.1093/BIOINFORMATICS/BTT055

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7

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29

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David van der Spoel

Michael R Shirts

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2013-02-13T00:00:00Z

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235620448

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23407358

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open-source software

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3605599

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