Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 2
Results: 39
Multiple receptor conformation docking and dock pose clustering as tool for CoMFA and CoMSIA analysis - a case study on HIV-1 protease inhibitors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 569, doi. 10.1007/s00894-011-1048-x
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Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 419, doi. 10.1007/s00894-011-1061-0
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Triethanolammonium acetate as a multifunctional ionic liquid in the palladium-catalyzed green Heck reaction.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 433, doi. 10.1007/s00894-011-1052-1
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A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 515, doi. 10.1007/s00894-011-1093-5
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Interactions between AlX (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 559, doi. 10.1007/s00894-011-1085-5
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Study of the interaction between 8-azaguanine and bovine serum albumin using optical spectroscopy and molecular modeling methods.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 493, doi. 10.1007/s00894-011-1069-5
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On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 591, doi. 10.1007/s00894-011-1043-2
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An important factor in relation to shock-induced chemistry: resonance energy.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 583, doi. 10.1007/s00894-011-1096-2
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Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 441, doi. 10.1007/s00894-011-1084-6
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Combining molecular dynamics and docking simulations of the cytidine deaminase from Mycobacterium tuberculosis H37Rv.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 467, doi. 10.1007/s00894-011-1045-0
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Investigation of the acylation mechanism of class C beta-lactamase: pKa calculation, molecular dynamics simulation and quantum mechanical calculation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 481, doi. 10.1007/s00894-011-1087-3
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Geometric distortions on a three-coordinated T1 Cu site model as a potential strategy to modulate redox potential. A theoretical study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 455, doi. 10.1007/s00894-011-1063-y
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In silico investigations of possible routes of assembly of ORF 3a from SARS-CoV.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 501, doi. 10.1007/s00894-011-1092-6
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A DFT study of aminonitroimidazoles.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 597, doi. 10.1007/s00894-011-1099-z
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Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 525, doi. 10.1007/s00894-011-1088-2
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Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 533, doi. 10.1007/s00894-011-1091-7
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σ-Holes, π-holes and electrostatically-driven interactions.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 541, doi. 10.1007/s00894-011-1089-1
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Instability of C fullerene interacting with lipid bilayer.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 549, doi. 10.1007/s00894-011-1086-4
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An information-carrying and knowledge-producing molecular machine. A Monte-Carlo simulation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 607, doi. 10.1007/s00894-011-1081-9
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Ab initio parameterization of YFF1, a universal force field for drug-design applications.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 663, doi. 10.1007/s00894-011-1095-3
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Polaron binding energy in polymers: poly[methyl(phenyl)silylene].
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 623, doi. 10.1007/s00894-011-1056-x
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Binding of BIS like and other ligands with the GSK-3β kinase: a combined docking and MM-PBSA study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 631, doi. 10.1007/s00894-011-1065-9
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Protein-protein docking on molecular models of Aspergillus niger RNase and human actin: novel target for anticancer therapeutics.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 653, doi. 10.1007/s00894-011-1078-4
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Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 645, doi. 10.1007/s00894-011-1112-6
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Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 611, doi. 10.1007/s00894-011-1106-4
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Developing consensus 3D-QSAR and pharmacophore models for several beta-secretase, farnesyl transferase and histone deacetylase inhibitors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 675, doi. 10.1007/s00894-011-1094-4
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Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 693, doi. 10.1007/s00894-011-1068-6
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CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 709, doi. 10.1007/s00894-011-1105-5
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Signal mass and Ca kinetics in local calcium events: a modeling study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 721, doi. 10.1007/s00894-011-1104-6
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Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Ni (n = 1-6) clusters.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 737, doi. 10.1007/s00894-011-1090-8
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Theoretical study of the hydroboration reaction of cyclopropane with borane.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 751, doi. 10.1007/s00894-011-1074-8
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Identification of new potential Mycobacterium tuberculosis shikimate kinase inhibitors through molecular docking simulations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 755, doi. 10.1007/s00894-011-1113-5
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A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 765, doi. 10.1007/s00894-011-1107-3
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Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 771, doi. 10.1007/s00894-011-1115-3
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Density functional theory study of small nickel clusters.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 783, doi. 10.1007/s00894-011-1100-x
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Effect of the methylation of uracil and/or glycine on their mutual interaction.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 791, doi. 10.1007/s00894-011-1101-9
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Theoretical study on chiral recognition mechanism of methyl mandelate enantiomers on permethylated β-cyclodextrin.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 803, doi. 10.1007/s00894-011-1118-0
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Four-component pharmacophore model for endomorphins toward μ opioid receptor subtypes.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 825, doi. 10.1007/s00894-011-1108-2
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XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N′-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 815, doi. 10.1007/s00894-011-1109-1
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