Works matching IS 16102940 AND DT 2009 AND VI 15 AND IP 6
Results: 25
Detection of symmetrical decomposition of molecules—isotopomeric analysis of the M/2 clusters.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 747, doi. 10.1007/s00894-009-0486-1
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The structure of polymer chains in confinement. A Monte Carlo study.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 681, doi. 10.1007/s00894-009-0485-2
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Theoretical study of spin-spin coupling across the hydrogen (O-H⋯N) bond in adenosine derivatives.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 651, doi. 10.1007/s00894-009-0473-6
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Prediction of the doubly charged ion pattern by modelling the high- and low-resolution mass spectra of isotopomeric forms.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 759, doi. 10.1007/s00894-009-0470-9
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In silico approach to cisplatin toxicity. Quantum chemical studies on platinum(II)–cysteine systems.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 1, doi. 10.1007/s00894-009-0469-2
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Higher order multipole moments for molecular dynamics simulations.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 687, doi. 10.1007/s00894-009-0465-6
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Importance of oligomerisation on Pseudomonas aeruginosaLectin-II binding affinity. In silico and in vitro mutagenesis.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 673, doi. 10.1007/s00894-009-0464-7
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How does modification of adenine by hydroxyl radical influence the stability and the nature of stacking interactions in adenine-cytosine complex?
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 615, doi. 10.1007/s00894-008-0447-0
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Solvent impact on the aromaticity of benzene analogues: implicit versus explicit solvent approach.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 731, doi. 10.1007/s00894-008-0440-7
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Structural and energetic heterogeneities of canonical and oxidized central guanine triad of B-DNA telomeric fragments.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 607, doi. 10.1007/s00894-008-0438-1
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Linear and nonlinear optical properties of azobenzene derivatives.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 581, doi. 10.1007/s00894-008-0436-3
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The reaction force and the transition region of a reaction.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 707, doi. 10.1007/s00894-008-0431-8
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First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 1, doi. 10.1007/s00894-008-0425-6
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Accurate micro- and macro- gas phase basicities of hydroxyl-radical-modified pyrimidines estimated by advanced quantum chemistry methods.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 711, doi. 10.1007/s00894-008-0423-8
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Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 623, doi. 10.1007/s00894-008-0383-z
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The post-SCF quantum chemistry characteristics of inter- and intra-strand stacking interactions in d(CpG) and d(GpC) steps found in B-DNA, A-DNA and Z-DNA crystals.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 1, doi. 10.1007/s00894-008-0378-9
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Meta-basic estimates the size of druggable human genome.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 695, doi. 10.1007/s00894-008-0353-5
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Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 573, doi. 10.1007/s00894-008-0417-6
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Search for inhibitors of AminoAcyl-tRNA synthases by virtual click chemistry.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 665, doi. 10.1007/s00894-008-0421-x
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Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 701, doi. 10.1007/s00894-008-0400-2
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Expansion of the σ-hole concept.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 723, doi. 10.1007/s00894-008-0386-9
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Modeling the noncovalent interactions at the metabolite binding site in purine riboswitches.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 633, doi. 10.1007/s00894-008-0384-y
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kNNsim: k-Nearest neighbors similarity with genetic algorithm features optimization enhances the prediction of activity classes for small molecules.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 591, doi. 10.1007/s00894-008-0349-1
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International conference: Modeling & Design of Molecular Materials - MDMM 2008 (23–28 June 2008, Piechowice, Poland).
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 565, doi. 10.1007/s00894-009-0490-5
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Properties and applications of the average interparticle distance.
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- Journal of Molecular Modeling, 2009, v. 15, n. 6, p. 739, doi. 10.1007/s00894-008-0391-z
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