Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 12
Results: 18
GridMAT-MD: A grid-based membrane analysis tool for use with molecular dynamics.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1952, doi. 10.1002/jcc.21172
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In silico prediction of drug solubility: 4. Will simple potentials suffice?
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1859, doi. 10.1002/jcc.21173
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- Article
Interaction of NO molecules with Pd clusters: Ab initio density–functional study.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1910, doi. 10.1002/jcc.21174
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Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1749, doi. 10.1002/jcc.21177
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Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1771, doi. 10.1002/jcc.21178
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Interactions of the “piano-stool” [ruthenium(II) (η<sup>6</sup>-arene)(en)CL]<sup>+</sup> complexes with water and nucleobases; ab initio and DFT study.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1758, doi. 10.1002/jcc.21179
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First-principles calculations of the stability and electronic properties of the PbTiO<sub>3</sub> (110) polar surface.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1785, doi. 10.1002/jcc.21180
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Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1799, doi. 10.1002/jcc.21181
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Extensive theoretical studies of a new energetic material: Tetrazino-tetrazine-tetraoxide (TTTO).
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1816, doi. 10.1002/jcc.21182
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Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1821, doi. 10.1002/jcc.21183
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Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1839, doi. 10.1002/jcc.21185
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Multiple Markov transition matrix method: Obtaining the stationary probability distribution from multiple simulations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1850, doi. 10.1002/jcc.21186
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Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1872, doi. 10.1002/jcc.21187
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- Article
Rotamer optimization for protein design through MAP estimation and problem-size reduction.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1923, doi. 10.1002/jcc.21188
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Prediction of human cytochrome P450 2B6-substrate interactions using hierarchical support vector regression approach.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1899, doi. 10.1002/jcc.21190
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Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1882, doi. 10.1002/jcc.21191
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Exploring the reactivity of framework vanadium, niobium, and tantalum sites in zeolitic materials using DFT reactivity descriptors.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1946, doi. 10.1002/jcc.21192
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Investigation of chemical bond characteristics, thermal expansion coefficients and bulk moduli of α-R<sub>2</sub>MoO<sub>6</sub> and R<sub>2</sub>Mo<sub>2</sub>O<sub>7</sub> (R = rare earths) by using a dielectric chemical bond method.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1892, doi. 10.1002/jcc.21193
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- Article