Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 13
Results: 20
Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: An Ab initio fragment molecular orbital study.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2774, doi. 10.1002/jcc.21857
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A comparison of neighbor search algorithms for large rigid molecules.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2865, doi. 10.1002/jcc.21868
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The effect of polarization on multiple hydrogen-bond formation in models of self-assembling materials.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2890, doi. 10.1002/jcc.21870
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Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2836, doi. 10.1002/jcc.21863
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MyMolDB: A micromolecular database solution with open source and free components.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2942, doi. 10.1002/jcc.21874
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Rapid evaluation of the binding energies between peptide amide and DNA base.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2765, doi. 10.1002/jcc.21856
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Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2853, doi. 10.1002/jcc.21867
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Is the spin-orbit coupling important in the prediction of the <sup>51</sup>V hyperfine coupling constants of V<sup>IV</sup>O<sup>2+</sup> species? ORCA versus Gaussian performance and biological applications.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2822, doi. 10.1002/jcc.21862
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Two-level hierarchical parallelization of second-order Møller-plesset perturbation calculations in divide-and-conquer method.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2756, doi. 10.1002/jcc.21855
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Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2843, doi. 10.1002/jcc.21866
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Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2800, doi. 10.1002/jcc.21859
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GPU-accelerated atom and dynamic bond visualization using hyperballs: A unified algorithm for balls, sticks, and hyperboloids.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2924, doi. 10.1002/jcc.21861
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Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2896, doi. 10.1002/jcc.21872
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Reaction rate of propene pyrolysis.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2745, doi. 10.1002/jcc.21854
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Surveying implicit solvent models for estimating small molecule absolute hydration free energies.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2909, doi. 10.1002/jcc.21876
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Discrepancy in the near-solute electric dipole moment calculated from the electric field.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2783, doi. 10.1002/jcc.21858
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Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2878, doi. 10.1002/jcc.21869
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Ab Initio prediction of protein-ligand binding structures by replica-exchange umbrella sampling simulations.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2810, doi. 10.1002/jcc.21860
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DockoMatic: Automated peptide analog creation for high throughput virtual screening.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2936, doi. 10.1002/jcc.21864
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Ab initio molecular dynamics of protonated water clusters by integrated multicenter molecular-orbital method.
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- Journal of Computational Chemistry, 2011, v. 32, n. 13, p. 2902, doi. 10.1002/jcc.21875
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