CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
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 BakStructure and function of an irreversible agonist-β(2) adrenoceptor complexDruggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe MoleculesComputational approaches in target identification and drug discoveryMonoamine transporters: insights from molecular dynamics simulationsMD Simulations of tRNA and Aminoacyl-tRNA Synthetases: Dynamics, Folding, Binding, and AllosteryMolecular dynamics, monte carlo simulations, and langevin dynamics: a computational reviewStructure-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 effectorsInteractions of L-3,5,3'-Triiodothyronine [corrected], Allopregnanolone, and Ivermectin with the GABAA Receptor: Evidence for Overlapping Intersubunit Binding ModesCytoplasmic dynein binding, run length, and velocity are guided by long-range electrostatic interactionsThe Internal Dynamics of Fibrinogen and Its Implications for Coagulation and AdsorptionEscherichia coli peptidoglycan structure and mechanics as predicted by atomic-scale simulationsSubstrate-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 unbindingThe 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 synthaseStructure of the HIV-1 Frameshift Site RNA Bound to a Small Molecule Inhibitor of Viral ReplicationStructural insights into electron transfer in caa3-type cytochrome oxidaseHigh-resolution crystal structure of human protease-activated receptor 1Insights into Diterpene Cyclization from Structure of Bifunctional Abietadiene Synthase from Abies grandisCrystal structure of a eukaryotic phosphate transporterStructure and dynamics of the M3 muscarinic acetylcholine receptorP450cin Active Site Water: Implications for Substrate Binding and Solvent AccessibilityCrystal Structure of Cindoxin, the P450cin Redox PartnerBringing the MMFF force field to the RDKit: implementation and validationMathematical and computational modeling in biology at multiple scalesBiomolecular interactions modulate macromolecular structure and dynamics in atomistic model of a bacterial cytoplasm.Absolute free energy of binding of avidin/biotin, revisitedInhibition of Peroxidase Activity of Cytochrome c: De Novo Compound Discovery and ValidationSpatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variabilityRecent Developments and Applications of the CHARMM force fieldsCalculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 ComplexACPYPE - AnteChamber PYthon Parser interfacEMolecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidaseThe binding mode of second-generation sulfonamide inhibitors of MurD: clues for rational design of potent MurD inhibitorsIn silico analysis of putative paralytic shellfish poisoning toxins export proteins in cyanobacteriaImpact 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
description
2010 nî lūn-bûn
@nan
2010 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի մարտին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
CHARMM general force field: A ...... ditive biological force fields
@ast
CHARMM general force field: A ...... ditive biological force fields
@en
CHARMM general force field: A ...... ditive biological force fields
@nl
type
label
CHARMM general force field: A ...... ditive biological force fields
@ast
CHARMM general force field: A ...... ditive biological force fields
@en
CHARMM general force field: A ...... ditive biological force fields
@nl
prefLabel
CHARMM general force field: A ...... ditive biological force fields
@ast
CHARMM general force field: A ...... ditive biological force fields
@en
CHARMM general force field: A ...... ditive biological force fields
@nl
P2093
P2860
P3181
P356
P1476
CHARMM general force field: A ...... ditive biological force fields
@en
P2093
I Vorobyov
P2860
P304
P3181
P356
10.1002/JCC.21367
P407
P577
2010-03-01T00:00:00Z