Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 4
Results: 19
Artificial neural network-based drug design for diabetes mellitus using flavonoids.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 555, doi. 10.1002/jcc.21641
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Systematic benchmarking of large molecular dynamics simulations employing GROMACS on massive multiprocessing facilities.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 600, doi. 10.1002/jcc.21645
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Similarity analysis of DNA sequences based on the weighted pseudo-entropy.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 675, doi. 10.1002/jcc.21656
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Computational study of static first hyperpolarizability of donor-acceptor substituted ( E)-benzaldehyde phenylhydrazone.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 730, doi. 10.1002/jcc.21667
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Rapid estimation of activation enthalpies for cytochrome-P450-mediated hydroxylations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 639, doi. 10.1002/jcc.21649
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A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarin.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 668, doi. 10.1002/jcc.21651
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Steric effects on alkyl cation affinities of maingroup-element hydrides.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 681, doi. 10.1002/jcc.21673
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Communications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 582, doi. 10.1002/jcc.21644
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Generation of Kekulé valence structures and the corresponding valence bond wave function.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 696, doi. 10.1002/jcc.21655
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Structural, electronic, and magnetoresponsive properties of triangular lanthanide clusters and their free-standing nitrides.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 620, doi. 10.1002/jcc.21648
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Thermochemical stabilities, electronic structures, and optical properties of C.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 658, doi. 10.1002/jcc.21650
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Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 742, doi. 10.1002/jcc.21643
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Extremely localized nonorthogonal orbitals by the pairing theorem.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 689, doi. 10.1002/jcc.21654
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Ab initio molecular geometry and anharmonic vibrational spectra of thiourea and thiourea-d.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 718, doi. 10.1002/jcc.21665
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Transport properties of graphene nanoribbon-based molecular devices.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 737, doi. 10.1002/jcc.21676
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A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: Application to peptides.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 607, doi. 10.1002/jcc.21647
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VoteDock: Consensus docking method for prediction of protein-ligand interactions.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 568, doi. 10.1002/jcc.21642
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Reliable protein structure refinement using a physical energy function.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 709, doi. 10.1002/jcc.21664
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MIBPB: A software package for electrostatic analysis.
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- Journal of Computational Chemistry, 2011, v. 32, n. 4, p. 756, doi. 10.1002/jcc.21646
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