Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 8
Results: 46
In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3951, doi. 10.1007/s00894-012-1392-5
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- Article
Computational study on new natural polycyclic compounds of H1N1 influenza virus neuraminidase.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3445, doi. 10.1007/s00894-011-1349-0
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A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3455, doi. 10.1007/s00894-011-1336-5
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- Article
Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1 H-tetrazole-based polyheterocyclic compounds: heats of formation, thermal stability, and detonation properties.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3467, doi. 10.1007/s00894-012-1357-8
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- Article
Characteristics of beryllium bonds; a QTAIM study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3481, doi. 10.1007/s00894-012-1360-0
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- Article
Theoretical studies on the Mo-catalyzed asymmetric intramolecular Pauson-Khand-type [2 + 2 + 1] cycloadditions of 3-allyloxy-1-propynylphosphonates.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3489, doi. 10.1007/s00894-012-1361-z
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Density functional study on the derivatives of purine.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3501, doi. 10.1007/s00894-012-1359-6
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Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3507, doi. 10.1007/s00894-011-1348-1
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Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine-DFT studies.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3523, doi. 10.1007/s00894-012-1358-7
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Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3541, doi. 10.1007/s00894-012-1355-x
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- Article
Cation-π interaction of alkali metal ions with C fullerene: a DFT study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3535, doi. 10.1007/s00894-012-1366-7
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Equilibrium geometries, stabilities, and electronic properties of the cationic AuBe ( n = 1-8) clusters: comparison with pure gold clusters.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3553, doi. 10.1007/s00894-012-1365-8
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- Article
Mechanisms and kinetics of thiotepa and tepa hydrolysis: DFT study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3563, doi. 10.1007/s00894-012-1354-y
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- Article
Theoretical studies on all-metal binuclear sandwich-like complexes M(η-E) (M=Al, Ga, In; E=Sb, Bi).
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3577, doi. 10.1007/s00894-012-1362-y
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Spectroscopic investigation and hydrogen-bonding analysis of triazinones.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3587, doi. 10.1007/s00894-011-1237-7
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- Article
Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3609, doi. 10.1007/s00894-012-1372-9
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- Article
Toward a better understanding of the interaction between TGF-β family members and their ALK receptors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3617, doi. 10.1007/s00894-012-1370-y
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- Article
Transportation behavior of alkali ions through a cell membrane ion channel. A quantum chemical description of a simplified isolated model.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3627, doi. 10.1007/s00894-012-1364-9
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Homology modeling of the human 5-HT, 5-HT, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3639, doi. 10.1007/s00894-012-1368-5
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Theoretical study of two-photon absorption properties and up-conversion efficiency of new symmetric organic π-conjugated molecules for photovoltaic devices.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3657, doi. 10.1007/s00894-012-1378-3
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- Article
3D-QSAR study of Chk1 kinase inhibitors based on docking.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3669, doi. 10.1007/s00894-012-1363-x
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Density functional calculations for a high energy density compound of formula CH(NO).
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3695, doi. 10.1007/s00894-012-1367-6
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Molecular docking studies of protein-nucleotide complexes using MOLSDOCK (mutually orthogonal Latin squares DOCK).
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3705, doi. 10.1007/s00894-012-1369-4
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- Article
Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3723, doi. 10.1007/s00894-012-1380-9
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Insights into the mechanisms of the selectivity filter of Escherichia coli aquaporin Z.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3731, doi. 10.1007/s00894-012-1379-2
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- Article
Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3743, doi. 10.1007/s00894-012-1375-6
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- Article
Odd-electron molecular theory of graphene hydrogenation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3751, doi. 10.1007/s00894-012-1356-9
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Local and global effects of Mg on Ago and miRNA-target interactions.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3769, doi. 10.1007/s00894-012-1377-4
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- Article
Study on the enantioselectivity inhibition mechanism of acetyl-coenzyme A carboxylase toward haloxyfop by homology modeling and MM-PBSA analysis.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3783, doi. 10.1007/s00894-012-1387-2
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- Article
Selective oxidation of propylamine on oxygen-covered Au(111): a DFT study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3793, doi. 10.1007/s00894-012-1371-x
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- Article
Role of wobble base pair geometry for codon degeneracy: purine-type bases at the anticodon wobble position.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3805, doi. 10.1007/s00894-012-1385-4
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- Article
In silico investigation of interactions between human cannabinoid receptor-1 and its antagonists.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3831, doi. 10.1007/s00894-012-1381-8
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The degradation mechanism of phenol induced by ozone in wastes system.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3821, doi. 10.1007/s00894-012-1376-5
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Theoretical studies on the interaction of biphenyl inhibitors with Mycobacterium tuberculosis protein tyrosine phosphatase MptpB.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3847, doi. 10.1007/s00894-012-1384-5
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First principles studies of the graphene-phenol interactions.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3857, doi. 10.1007/s00894-012-1382-7
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A novel halogen bond and a better-known hydrogen bond cooperation of neonicotinoid and insect nicotinic acetylcholine receptor recognition.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3867, doi. 10.1007/s00894-012-1393-4
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- Article
Targeting imidazoline site on monoamine oxidase B through molecular docking simulations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3877, doi. 10.1007/s00894-012-1390-7
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- Article
Architectures, electronic structures, and stabilities of Cu-doped Ge clusters: density functional modeling.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3887, doi. 10.1007/s00894-012-1374-7
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Molecular modeling and computational simulation of the photosystem-II reaction center to address isoproturon resistance in Phalaris minor.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3903, doi. 10.1007/s00894-012-1386-3
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Theoretical study of the decomposition mechanisms and kinetics of the ingredients RDX in composition B.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3915, doi. 10.1007/s00894-012-1396-1
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- Article
Insights from comprehensive multiple receptor docking to HDAC8.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3927, doi. 10.1007/s00894-011-1297-8
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Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3941, doi. 10.1007/s00894-012-1388-1
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Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3969, doi. 10.1007/s00894-012-1391-6
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Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3981, doi. 10.1007/s00894-012-1401-8
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Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3993, doi. 10.1007/s00894-012-1412-5
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Erratum to: Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets.
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- 2012
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- Correction Notice