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

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

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

http://www.wikidata.org/entity/Q24632987

about

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 Structure and function of an irreversible agonist-β(2) adrenoceptor complex Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules Computational approaches in target identification and drug discovery Monoamine transporters: insights from molecular dynamics simulations MD Simulations of tRNA and Aminoacyl-tRNA Synthetases: Dynamics, Folding, Binding, and Allostery Molecular dynamics, monte carlo simulations, and langevin dynamics: a computational review Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists.Molecular switches of the κ opioid receptor triggered by 6'-GNTI and 5'-GNTI.Molecular dynamics simulations of DNA-free and DNA-bound TAL effectors Interactions of L-3,5,3'-Triiodothyronine [corrected], Allopregnanolone, and Ivermectin with the GABAA Receptor: Evidence for Overlapping Intersubunit Binding Modes Cytoplasmic dynein binding, run length, and velocity are guided by long-range electrostatic interactions The Internal Dynamics of Fibrinogen and Its Implications for Coagulation and Adsorption Escherichia coli peptidoglycan structure and mechanics as predicted by atomic-scale simulations Substrate-bound outward-open state of the betaine transporter BetP provides insights into Na+ coupling.Molecular modeling of the human P2Y14 receptor: A template for structure-based design of selective agonist ligands.The free energy landscape of small molecule unbinding The pathway of ligand entry from the membrane bilayer to a lipid G protein-coupled receptor.Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P₃ with the pleckstrin homology domain of an oomycete cellulose synthase Structure of the HIV-1 Frameshift Site RNA Bound to a Small Molecule Inhibitor of Viral Replication Structural insights into electron transfer in caa3-type cytochrome oxidase High-resolution crystal structure of human protease-activated receptor 1 Insights into Diterpene Cyclization from Structure of Bifunctional Abietadiene Synthase from Abies grandis Crystal structure of a eukaryotic phosphate transporter Structure and dynamics of the M3 muscarinic acetylcholine receptor P450cin Active Site Water: Implications for Substrate Binding and Solvent Accessibility Crystal Structure of Cindoxin, the P450cin Redox Partner Bringing the MMFF force field to the RDKit: implementation and validation Mathematical and computational modeling in biology at multiple scales Biomolecular interactions modulate macromolecular structure and dynamics in atomistic model of a bacterial cytoplasm.Absolute free energy of binding of avidin/biotin, revisited Inhibition of Peroxidase Activity of Cytochrome c: De Novo Compound Discovery and Validation Spatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variability Recent Developments and Applications of the CHARMM force fields Calculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 Complex ACPYPE - AnteChamber PYthon Parser interfacE Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase The binding mode of second-generation sulfonamide inhibitors of MurD: clues for rational design of potent MurD inhibitors In silico analysis of putative paralytic shellfish poisoning toxins export proteins in cyanobacteria Impact of ribosomal modification on the binding of the antibiotic telithromycin using a combined grand canonical monte carlo/molecular dynamics simulation approach

P2860

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P2860

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

http://www.wikidata.org/entity/Q24632987

description

2010 nî lūn-bûn

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2010 թուականի Մարտին հրատարակուած գիտական յօդուած

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2010 թվականի մարտին հրատարակված գիտական հոդված

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2010年の論文

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2010年論文

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2010年論文

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2010年論文

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2010年論文

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2010年論文

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2010年论文

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CHARMM general force field: A ...... ditive biological force fields

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CHARMM general force field: A ...... ditive biological force fields

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Journal of Computational Chemistry

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C Acharya

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E Darian

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O Guvench

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P2860

Canonical dynamics: Equilibrium phase-space distributions

CHARMM: the biomolecular simulation program

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

Scalable molecular dynamics with NAMD

The Amber biomolecular simulation programs

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

Development and testing of a general amber force field

Automatic atom type and bond type perception in molecular mechanical calculations

Simulating movement of tRNA into the ribosome during decoding.

Automated conformational energy fitting for force-field development.

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671-690

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10.1002/JCC.21367

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4

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31

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Kenno Vanommeslaeghe

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2010-03-01T00:00:00Z

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26338955

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