Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 3
Results: 47
The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitors.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1099, doi. 10.1007/s00894-012-1643-5
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Insight into the dynamic interaction between different flavonoids and bovine serum albumin using molecular dynamics simulations and free energy calculations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1039, doi. 10.1007/s00894-012-1649-z
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Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1259, doi. 10.1007/s00894-012-1668-9
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Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1429, doi. 10.1007/s00894-012-1701-z
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Molecular dynamics and free energy studies of chirality specificity effects on aminobenzo[a]quinolizine inhibitors binding to DPP-IV.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1167, doi. 10.1007/s00894-012-1653-3
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Conformational flexibility of the ErbB2 ectodomain and trastuzumab antibody complex as revealed by molecular dynamics and principal component analysis.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1227, doi. 10.1007/s00894-012-1661-3
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A solvated ligand rotamer approach and its application in computational protein design.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1355, doi. 10.1007/s00894-012-1695-6
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Influence of transition metals on halogen-bonded complexes of MCCBr∙∙∙NCH and HCCBr∙∙∙NCM' (M, M' = Cu, Ag, and Au).
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1267, doi. 10.1007/s00894-012-1676-9
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Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1125, doi. 10.1007/s00894-012-1660-4
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Theoretical study on the binding mechanism between N6-methyladenine and natural DNA bases.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1089, doi. 10.1007/s00894-012-1628-4
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In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profile.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1179, doi. 10.1007/s00894-012-1656-0
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Direct ab initio study on the rate constants of radical C(AΠ) + CH reaction.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1009, doi. 10.1007/s00894-012-1616-8
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Theoretical study on the encapsulation of Pd-based transition metal clusters inside boron nitride nanotubes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1143, doi. 10.1007/s00894-012-1662-2
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Theoretical study on aluminum carbide endohedral fullerene-AlC@C.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1205, doi. 10.1007/s00894-012-1665-z
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Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1069, doi. 10.1007/s00894-012-1657-z
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BH, BH, BH, BH, and BH: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1195, doi. 10.1007/s00894-012-1640-8
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Specificities of boron disubstituted sumanenes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1153, doi. 10.1007/s00894-012-1654-2
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The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1295, doi. 10.1007/s00894-012-1666-y
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Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide-a novel topoisomerase II inhibitor.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1319, doi. 10.1007/s00894-012-1679-6
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Theoretical study of the reaction of CHXO (X = F, Cl, Br) radicals with the NO radical.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1391, doi. 10.1007/s00894-012-1699-2
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Trinitromethyl/trinitroethyl substituted CL-20 derivatives: structurally interesting and remarkably high energy.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1079, doi. 10.1007/s00894-012-1647-1
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Polymerization of miniature fullerenes in the cavity of nanotubes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 985, doi. 10.1007/s00894-012-1641-7
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DFT and TDDFT study on the electronic structure and photoelectrochemical properties of dyes derived from cochineal and lac insects as photosensitizer for dye-sensitized solar cells.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1407, doi. 10.1007/s00894-012-1692-9
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Conformational analysis of flephedrone using quantum mechanical models.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1451, doi. 10.1007/s00894-012-1673-z
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New pockets in dengue virus 2 surface identified by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1369, doi. 10.1007/s00894-012-1687-6
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Comparison of the structural characteristics of Cu-bound and unbound α-syn12 peptide obtained in simulations using different force fields.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1237, doi. 10.1007/s00894-012-1664-0
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Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1339, doi. 10.1007/s00894-012-1669-8
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Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1273, doi. 10.1007/s00894-012-1659-x
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Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1325, doi. 10.1007/s00894-012-1683-x
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Interaction of dihydrofolate reductase and aminoglycoside adenyltransferase enzyme from Klebsiella pneumoniae multidrug resistant strain DF12SA with clindamycin: a molecular modelling and docking study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 973, doi. 10.1007/s00894-012-1635-5
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Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1445, doi. 10.1007/s00894-012-1702-y
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Fluorescent sensors based on BODIPY derivatives for aluminium ion recognition: an experimental and theoretical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1435, doi. 10.1007/s00894-012-1698-3
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Theoretical studies of the interaction between enflurane and water.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1399, doi. 10.1007/s00894-012-1678-7
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Effect of varying the 1-4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1251, doi. 10.1007/s00894-012-1651-5
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A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1417, doi. 10.1007/s00894-012-1691-x
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Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1311, doi. 10.1007/s00894-012-1685-8
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Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1059, doi. 10.1007/s00894-012-1652-4
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Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1301, doi. 10.1007/s00894-012-1680-0
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Theoretical investigation of a novel high density cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.1. 1] pentadecane.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1019, doi. 10.1007/s00894-012-1629-3
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Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3′-O, 5′-S) thymidine phosphodiester derivatives.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1027, doi. 10.1007/s00894-012-1630-x
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In silico characterization of a novel β-1,3-glucanase gene from Bacillus amyloliquefaciens-a bacterial endophyte of Hevea brasiliensis antagonistic to Phytophthora meadii.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 999, doi. 10.1007/s00894-012-1645-3
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Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1109, doi. 10.1007/s00894-012-1650-6
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Theoretical investigation on detonation performances and thermodynamic stabilities of the prismane derivatives.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1049, doi. 10.1007/s00894-012-1648-0
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Interaction between shrimp and white spot syndrome virus through PmRab7-VP28 complex: an insight using simulation and docking studies.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1285, doi. 10.1007/s00894-012-1672-0
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Drug permeability prediction using PMF method.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 991, doi. 10.1007/s00894-012-1655-1
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The effect of C-vacancy on hydrogen storage and characterization of H modes on Ti functionalized C fullerene A first principles study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1211, doi. 10.1007/s00894-012-1615-9
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Dynamics of DNA polymerase I (Klenow fragment) under external force.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1379, doi. 10.1007/s00894-012-1688-5
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