Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 13

Results: 20

A kernel-based method to determine optimal sampling times for the simultaneous estimation of the parameters of rival mathematical models.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2064, doi. 10.1002/jcc.21171

By:

DONCKELS, BRECHT M. R.;
DE PAUW, DIRK J. W.;
VANROLLEGHEM, PETER A.;
DE BAETS, BERNARD

Publication type:

Article

Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 1973, doi. 10.1002/jcc.21189

By:

SEONAH KIM;
ORENDT, ANITA M.;
FERRARO, MARTA B.;
FACELLI, JULIO C.

Publication type:

Article

Charge transport in stacking metal and metal-free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 1959, doi. 10.1002/jcc.21194

By:

SHUANG CHEN;
JING MA

Publication type:

Article

A new iterative linear integral isoconversional method for the determination of the activation energy varying with the conversion degree.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 1986, doi. 10.1002/jcc.21195

By:

JUNMENG CAI;
SIYU CHEN

Publication type:

Article

The SAAP force field: Development of the single amino acid potentials for 20 proteinogenic amino acids and Monte Carlo molecular simulation for short peptides.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2039, doi. 10.1002/jcc.21196

By:

IWAOKA, MICHIO;
KIMURA, NAOKI;
YOSIDA, DAISUKE;
MINEZAKI, TOSHIYA

Publication type:

Article

Optimization of bimetallic Cu–Au and Ag–Au clusters by using a modified adaptive immune optimization algorithm.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 1992, doi. 10.1002/jcc.21197

By:

XIA WU;
WENSHENG CAI;
XUEGUANG SHAO

Publication type:

Article

Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2001, doi. 10.1002/jcc.21198

By:

HEMMATEENEJAD, BAHRAM;
MEHDIPOUR, AHMAD R.;
MIRI, RAMIN;
SHAMSIPUR, MOJTABA

Publication type:

Article

The influence of peripheral ligand bulk on nitrogen activation by three-coordinate molybdenum complexes—A theoretical study using the ONIOM method.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2146, doi. 10.1002/jcc.21199

By:

BROOKES, NIGEL J.;
GRAHAM, DAVID C.;
CHRISTIAN, GEMMA;
STRANGER, ROBERT;
YATES, BRIAN F.

Publication type:

Article

A new hybrid DFT approach to electronic excitation and first hyperpolarizabilities of transition metal complexes.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2056, doi. 10.1002/jcc.21200

By:

JIAN LIN;
KECHEN WU;
MINGXIN ZHANG

Publication type:

Article

Haptic quantum chemistry.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2010, doi. 10.1002/jcc.21201

By:

MARTI, KONRAD H.;
REIHER, MARKUS

Publication type:

Article

Blind docking of 260 protein–ligand complexes with EADock 2.0.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2021, doi. 10.1002/jcc.21202

By:

GROSDIDIER, AURÉLIEN;
ZOETE, VINCENT;
MICHIELIN, OLIVIER

Publication type:

Article

Multiple sequence alignment algorithm based on a dispersion graph and ant colony algorithm.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2031, doi. 10.1002/jcc.21203

By:

WEIYANG CHEN;
BO LIAO;
WEN ZHU;
XUYU XIANG

Publication type:

Article

Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2099, doi. 10.1002/jcc.21208

By:

CARBÓ-DORCA, RAMON;
SALINER, ANA GALLEGOS

Publication type:

Article

Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2105, doi. 10.1002/jcc.21211

By:

WENBO YU;
XUEE XU;
HONGBAO LI;
RUI PANG;
KUN FANG;
ZIJING LIN

Publication type:

Article

Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: A new strategy utilizing three-dimensional electron delocalization.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2122, doi. 10.1002/jcc.21213

By:

YANG WANG

Publication type:

Article

Exploring the parameter space of the coarse-grained UNRES force field by random search: Selecting a transferable medium-resolution force field.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2127, doi. 10.1002/jcc.21215

By:

YI HE;
YI XIAO;
LIWO, ADAM;
SCHERAGA, HAROLD A.

Publication type:

Article

Molecular dynamics simulation exploration of cooperative migration mechanism of calcium ions in sarcoplasmic reticulum Ca2+-ATPase.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2136, doi. 10.1002/jcc.21219

By:

YONGQI HUANG;
HUIFANG LI;
YUXIANG BU

Publication type:

Article

Time-dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(LISQ)2] (LISQ = 3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)) and its monoanion and dication.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2087, doi. 10.1002/jcc.21220

By:

BACHLER, VINZENZ

Publication type:

Article

PACKMOL: A package for building initial configurations for molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2157, doi. 10.1002/jcc.21224

By:

MARTÍNEZ, L.;
ANDRADE, R.;
BIRGIN, E. G.;
MARTÍNEZ, J. M.

Publication type:

Article

Iterative diagonalization for orbital optimization in natural orbital functional theory.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 13, p. 2078, doi. 10.1002/jcc.21225

By:

PIRIS, M.;
UGALDE, J. M.

Publication type:

Article

Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 13

A kernel-based method to determine optimal sampling times for the simultaneous estimation of the parameters of rival mathematical models.

Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field.

Charge transport in stacking metal and metal-free phthalocyanine iodides. Effects of packing, dopants, external electric field, central metals, core modification, and substitutions.

A new iterative linear integral isoconversional method for the determination of the activation energy varying with the conversion degree.

The SAAP force field: Development of the single amino acid potentials for 20 proteinogenic amino acids and Monte Carlo molecular simulation for short peptides.

Optimization of bimetallic Cu–Au and Ag–Au clusters by using a modified adaptive immune optimization algorithm.

Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors.

The influence of peripheral ligand bulk on nitrogen activation by three-coordinate molybdenum complexes—A theoretical study using the ONIOM method.

A new hybrid DFT approach to electronic excitation and first hyperpolarizabilities of transition metal complexes.

Haptic quantum chemistry.

Blind docking of 260 protein–ligand complexes with EADock 2.0.

Multiple sequence alignment algorithm based on a dispersion graph and ant colony algorithm.

Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor.

Extensive conformational searches of 13 representative dipeptides and an efficient method for dipeptide structure determinations based on amino acid conformers.

Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: A new strategy utilizing three-dimensional electron delocalization.

Exploring the parameter space of the coarse-grained UNRES force field by random search: Selecting a transferable medium-resolution force field.

Molecular dynamics simulation exploration of cooperative migration mechanism of calcium ions in sarcoplasmic reticulum Ca<sup>2+</sup>-ATPase.

Time-dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(L<sup>ISQ</sup>)<sub>2</sub>] (L<sup>ISQ</sup> = 3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1<sup>-</sup>)) and its monoanion and dication.

PACKMOL: A package for building initial configurations for molecular dynamics simulations.

Iterative diagonalization for orbital optimization in natural orbital functional theory.