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.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1952, doi. 10.1002/jcc.21172

By:

ALLEN, WILLIAM J.;
LEMKUL, JUSTIN A.;
BEVAN, DAVID R.

Publication type:

Article

In silico prediction of drug solubility: 4. Will simple potentials suffice?

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1859, doi. 10.1002/jcc.21173

By:

LÜDER, KAI;
LINDFORS, LENNART;
WESTERGREN, JAN;
NORDHOLM, STURE;
PERSSON, RASMUS;
PEDERSEN, MIKAELA

Publication type:

Article

Interaction of NO molecules with Pd clusters: Ab initio density–functional study.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1910, doi. 10.1002/jcc.21174

By:

GRYBOS, ROBERT;
BENCO, LUBOMIR;
BUČKO, TOMAS;
HAFNER, JÜRGEN

Publication type:

Article

Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1749, doi. 10.1002/jcc.21177

By:

VAN DAMME, SOFIE;
BULTINCK, PATRICK

Publication type:

Article

Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1771, doi. 10.1002/jcc.21178

By:

GIL, ADRIÀ;
SODUPE, MARIONA;
BERTRAN, JUAN

Publication type:

Article

Interactions of the “piano-stool” [ruthenium(II) (η6-arene)(en)CL]+ complexes with water and nucleobases; ab initio and DFT study.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1758, doi. 10.1002/jcc.21179

By:

FUTERA, ZDENĚK;
KLENKO, JULIA;
ŠPONER, JUDIT E.;
ŠPONER, JIŘÍ;
BURDA, JAROSLAV V.

Publication type:

Article

First-principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surface.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1785, doi. 10.1002/jcc.21180

By:

GUO-XU ZHANG;
YING XIE;
HAI-TAO YU;
HONG-GANG FU

Publication type:

Article

Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1799, doi. 10.1002/jcc.21181

By:

QUEYROY, SÉVERINE;
NAKAMURA, HARUKI;
FUKUDA, IKUO

Publication type:

Article

Extensive theoretical studies of a new energetic material: Tetrazino-tetrazine-tetraoxide (TTTO).

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1816, doi. 10.1002/jcc.21182

By:

XINLI SONG;
JICUN LI;
HUA HOU;
BAOSHAN WANG

Publication type:

Article

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1821, doi. 10.1002/jcc.21183

By:

LOPES, PEDRO E. M.;
LAMOUREUX, GUILLAUME;
MACKERELL JR., ALEXANDER D.

Publication type:

Article

Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1839, doi. 10.1002/jcc.21185

By:

SHIH-WEI CHAO;
HUANG-TE LI, ARVIN;
CHAO, SHENG D.

Publication type:

Article

Multiple Markov transition matrix method: Obtaining the stationary probability distribution from multiple simulations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1850, doi. 10.1002/jcc.21186

By:

SAKURABA, SHUN;
KITAO, AKIO

Publication type:

Article

Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1872, doi. 10.1002/jcc.21187

By:

DAS, UJJAL;
RAGHAVACHARI, KRISHNAN

Publication type:

Article

Rotamer optimization for protein design through MAP estimation and problem-size reduction.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1923, doi. 10.1002/jcc.21188

By:

EUN-JONG HONG;
LIPPOW, SHAUN M.;
TIDOR, BRUCE;
LOZANO-PÉREZ, TOMÁS

Publication type:

Article

Prediction of human cytochrome P450 2B6-substrate interactions using hierarchical support vector regression approach.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1899, doi. 10.1002/jcc.21190

By:

LEONG, MAX K.;
YEN-MING CHEN;
TZU-HSIEN CHEN

Publication type:

Article

Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1882, doi. 10.1002/jcc.21191

By:

WEN LAI HUANG

Publication type:

Article

Exploring the reactivity of framework vanadium, niobium, and tantalum sites in zeolitic materials using DFT reactivity descriptors.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1946, doi. 10.1002/jcc.21192

By:

TIELENS, FREDERIK

Publication type:

Article

Investigation of chemical bond characteristics, thermal expansion coefficients and bulk moduli of α-R2MoO6 and R2Mo2O7 (R = rare earths) by using a dielectric chemical bond method.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1892, doi. 10.1002/jcc.21193

By:

HUAIYONG LI;
SIYUAN ZHANG;
SHIHONG ZHOU;
XUEQIANG CAO

Publication type:

Article

Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 12

GridMAT-MD: A grid-based membrane analysis tool for use with molecular dynamics.

In silico prediction of drug solubility: 4. Will simple potentials suffice?

Interaction of NO molecules with Pd clusters: Ab initio density–functional study.

Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.

Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations.

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.

First-principles calculations of the stability and electronic properties of the PbTiO<sub>3</sub> (110) polar surface.

Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations.

Extensive theoretical studies of a new energetic material: Tetrazino-tetrazine-tetraoxide (TTTO).

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator.

Molecular dynamics simulations of fluid methane properties using ab initio intermolecular interaction potentials.

Multiple Markov transition matrix method: Obtaining the stationary probability distribution from multiple simulations.

Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations.

Rotamer optimization for protein design through MAP estimation and problem-size reduction.

Prediction of human cytochrome P450 2B6-substrate interactions using hierarchical support vector regression approach.

Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations.

Exploring the reactivity of framework vanadium, niobium, and tantalum sites in zeolitic materials using DFT reactivity descriptors.

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.