Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 4
Results: 28
In Silico sequence analysis and molecular modeling of the three-dimensional structure of DAHP synthase from Pseudomonas fragi.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 621, doi. 10.1007/s00894-010-0764-y
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Theoretical and experimental studies on the inhibition potentials of aromatic oxaldehydes for the corrosion of mild steel in 0.1 M HCl.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 633, doi. 10.1007/s00894-010-0749-x
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First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 649, doi. 10.1007/s00894-010-0760-2
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Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 657, doi. 10.1007/s00894-010-0756-y
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Theoretical investigation of reactivities of amines in the N-nitrosation reactions by NO.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 669, doi. 10.1007/s00894-010-0750-4
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Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 681, doi. 10.1007/s00894-010-0765-x
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Covalent hybridization of CNT by thymine and uracil: A computational study.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 695, doi. 10.1007/s00894-010-0771-z
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Computational characterization of sodium selenite using density functional theory.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 701, doi. 10.1007/s00894-010-0766-9
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Dielectric and conformal studies of 1-propanol and 1-butanol in methanol.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 709, doi. 10.1007/s00894-010-0772-y
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Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 721, doi. 10.1007/s00894-010-0774-9
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Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 785, doi. 10.1007/s00894-010-0769-6
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Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 739, doi. 10.1007/s00894-010-0767-8
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Insight into the lithium/hydrogen bonding in (CH)X...LiY/HY (X: C=CH, O, S; Y=F, Cl, Br) complexes.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 757, doi. 10.1007/s00894-010-0768-7
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Molecular dynamics investigation of psalmopeotoxin I. Probing the relationship between 3D structure, anti-malarial activity and thermal stability.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 769, doi. 10.1007/s00894-010-0732-6
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Potential use of some metal clusters as hydrogen storage materials-a conceptual DFT approach.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 777, doi. 10.1007/s00894-010-0761-1
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Dynamical insight into Caenorhabditis elegans eIF4E recognition specificity for mono-and trimethylated structures of mRNA 5′ cap.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 727, doi. 10.1007/s00894-010-0773-x
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Studying the mechanism that enables paullones to selectively inhibit glycogen synthase kinase 3 rather than cyclin-dependent kinase 5 by molecular dynamics simulations and free-energy calculations.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 795, doi. 10.1007/s00894-010-0762-0
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Triplet fluoranthenes: Aromaticity versus unpaired electrons.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 805, doi. 10.1007/s00894-010-0778-5
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Molecular simulations of intermediate and long alkanes adsorbed on graphite: Tuning of non-bond interactions.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 811, doi. 10.1007/s00894-010-0770-0
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Design of 1-arylsulfamido-2-alkylpiperazine derivatives as secreted PLA inhibitors.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 817, doi. 10.1007/s00894-010-0752-2
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Computational design of a lipase for catalysis of the Diels-Alder reaction.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 833, doi. 10.1007/s00894-010-0775-8
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Evaluation of two-center Coulomb and hybrid integrals over complete orthonormal sets of $$ {\Psi^{\rm{\alpha }}} - {\hbox{ETO}} $$ using auxiliary functions.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 851, doi. 10.1007/s00894-010-0777-6
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Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 857, doi. 10.1007/s00894-010-0780-y
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Relationship between mutation of serine residue at 315th position in M. tuberculosis catalase-peroxidase enzyme and Isoniazid susceptibility: An in silico analysis.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 869, doi. 10.1007/s00894-010-0785-6
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Theoretical study on the aromaticity from d-AOs in cationic X (X = Sc, Y, La) clusters.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 879, doi. 10.1007/s00894-010-0782-9
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Solvation free energies of glutamate and its metal complexes: A computer simulation study.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 889, doi. 10.1007/s00894-010-0776-7
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Allosteric transition and binding of small molecule effectors causes curvature change in central β-sheets of selected enzymes.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 899, doi. 10.1007/s00894-010-0784-7
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Theoretical study on interactions of β-cyclodextrin with helicobacter pylori eradicating agent ( TG44).
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 913, doi. 10.1007/s00894-010-0781-x
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