Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 22
Results: 11
Influence of variation of a side chain on the folding equilibrium of a β-peptide: Limitations of one-step perturbation.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1899, doi. 10.1002/jcc.23331
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Parallelization of a multiconfigurational perturbation theory.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1937, doi. 10.1002/jcc.23342
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Binding affinity of substituted ureido-benzenesulfonamide ligands to the carbonic anhydrase receptor: A theoretical study of enzyme inhibition.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1907, doi. 10.1002/jcc.23335
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A homology/ ab initio hybrid algorithm for sampling near-native protein conformations.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1925, doi. 10.1002/jcc.23339
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Continuous development of schemes for parallel computing of the electrostatics in biological systems: Implementation in DelPhi.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1949, doi. 10.1002/jcc.23340
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SIMPRE: A software package to calculate crystal field parameters, energy levels, and magnetic properties on mononuclear lanthanoid complexes based on charge distributions.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1961, doi. 10.1002/jcc.23341
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<sup>129</sup>Xe NMR chemical shift in Xe@C<sub>60</sub> calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1890, doi. 10.1002/jcc.23334
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Activation of C-H bond in methane by Pd atom from the bonding evolution theory perspective.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1917, doi. 10.1002/jcc.23345
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Inside Cover, Volume 34, Issue 22.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. iii, doi. 10.1002/jcc.23389
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- Article
High-quality protein backbone reconstruction from alpha carbons using gaussian mixture models.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1881, doi. 10.1002/jcc.23330
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Cover Image, Volume 34, Issue 22.
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- Journal of Computational Chemistry, 2013, v. 34, n. 22, p. i, doi. 10.1002/jcc.23388
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- Article