Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 1
Results: 19
Gabedit-A graphical user interface for computational chemistry softwares.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 174, doi. 10.1002/jcc.21600
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A CAS study on S-loss and O-loss dissociation mechanisms of the SO ion in the C, D, and E states.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 142, doi. 10.1002/jcc.21611
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A large decoy set of protein-protein complexes produced by flexible docking.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 106, doi. 10.1002/jcc.21604
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Inequivalence of substitution pairs in hydroxynaphthaldehyde: A theoretical measurement by intramolecular hydrogen bond strength, aromaticity, and excited-state intramolecular proton transfer reaction.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 1, doi. 10.1002/jcc.21592
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NUPACK: Analysis and design of nucleic acid systems.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 170, doi. 10.1002/jcc.21596
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Hydrogen-bond networks in finite ice nanotubes.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 99, doi. 10.1002/jcc.21603
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Comment on 'Fast determination of the optimal rotational matrix for macromolecular superpositions' [J. Comp. Chem. 31, 1561 (2010)].
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 183, doi. 10.1002/jcc.21607
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Homology modeling and molecular dynamics simulation studies of human type 1 3β-hydroxysteroid dehydrogenase: Toward the understanding of cofactor specificity.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 33, doi. 10.1002/jcc.21595
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Deriving the phylogenetic information from some physicochemical properties of protein sequences computed.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 70, doi. 10.1002/jcc.21599
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Domain decomposition-based structural condensation of large protein structures for understanding their conformational dynamics.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 161, doi. 10.1002/jcc.21613
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Rapid communication reply to comment on: 'Fast determination of the optimal rotational matrix for macromolecular superpositions'.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 185, doi. 10.1002/jcc.21606
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Optimizing energy functions for protein-protein interface design.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 23, doi. 10.1002/jcc.21594
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Parallel implementation of γ-point pseudopotential plane-wave DFT with exact exchange.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 54, doi. 10.1002/jcc.21598
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Predicting the accuracy of protein-ligand docking on homology models.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 81, doi. 10.1002/jcc.21601
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Shape and size effects in π-π interactions: Face-to-face dimers.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 152, doi. 10.1002/jcc.21612
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Correlation between thermal conductivity and bond length alternation in carbon nanotubes: A combined reverse nonequilibrium molecular dynamics-Crystal orbital analysis.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 121, doi. 10.1002/jcc.21605
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From acetylene complexes to vinylidene structures: The GeCH system.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 15, doi. 10.1002/jcc.21593
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Accurate estimation of solvation free energy using polynomial fitting techniques.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 134, doi. 10.1002/jcc.21609
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Isomerization of stilbene using enforced geometry optimization.
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- Journal of Computational Chemistry, 2011, v. 32, n. 1, p. 43, doi. 10.1002/jcc.21597
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- Article