Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 14

Results: 21

Force field for copper clusters and nanoparticles.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2255, doi. 10.1002/jcc.21210

By:

CHENGGANG ZHOU;
JINPING WU;
LIANG CHEN;
YANG WANG;
HANSONG CHENG;
FORREY, ROBERT C.

Publication type:

Article

Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2213, doi. 10.1002/jcc.21206

By:

MIURA, MASANORI;
AOKI, YURIKO

Publication type:

Article

β-Hairpin prediction with quadratic discriminant analysis using diversity measure.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2277, doi. 10.1002/jcc.21229

By:

DONGSHENG ZOU;
ZHONGSHI HE;
JINGYUAN HE

Publication type:

Article

Multiple classifier integration for the prediction of protein structural classes.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2248, doi. 10.1002/jcc.21230

By:

LEI CHEN;
LIN LU;
KAIRUI FENG;
WENJIN LI;
JIE SONG;
LULU ZHENG;
YOULANG YUAN;
ZHENBIN ZENG;
KAIYAN FENG;
WENCONG LU;
YUDONG CAI

Publication type:

Article

Current performance gains from utilizing the GPU or the ASIC MDGRAPE-3 within an enhanced Poisson Boltzmann approach.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2351, doi. 10.1002/jcc.21257

By:

NARUMI, TETSU;
YASUOKA, KENJI;
TAIJI, MAKOTO;
HÖFINGER, SIEGFRIED

Publication type:

Article

Amide–π interactions between formamide and benzene.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2267, doi. 10.1002/jcc.21212

By:

IMAI, YUMI N.;
INOUE, YOSHIHISA;
NAKANISHI, ISAO;
KITAURA, KAZUO

Publication type:

Article

Computational analysis of the cathepsin B inhibitors activities through LR-MMPBSA binding affinity calculation based on docked complex.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2165, doi. 10.1002/jcc.21214

By:

ZHIGANG ZHOU;
YANLI WANG;
BRYANT, STEPHEN H.

Publication type:

Article

Gibbs energy of activation for thermal isomerization of (1Z)-acetaldehyde hydrazone and (1Z)-acetaldehyde N,N-dimethylhydrazone by Gaussian-4 theory and CCSD(T)/CBS computations.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2176, doi. 10.1002/jcc.21217

By:

SHIH-I LU

Publication type:

Article

Substituent effect on electron affinity, gas-phase basicity, and structure of monosubstituted propynyl radicals and their anions: A theoretical study.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2181, doi. 10.1002/jcc.21216

By:

GAB-YONG LEE

Publication type:

Article

Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2285, doi. 10.1002/jcc.21218

By:

RUPP, MATTHIAS;
SCHNEIDER, PETRA;
SCHNEIDER, GISBERT

Publication type:

Article

Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2316, doi. 10.1002/jcc.21221

By:

RIVERO, PABLO;
LOSCHEN, CHRISTOPH;
MOREIRA, IBÉRIO DE P. R.;
ILLAS, FRANCESC

Publication type:

Article

RedMD—Reduced molecular dynamics package.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2364, doi. 10.1002/jcc.21223

By:

GÓRECKI, ADAM;
SZYPOWSKI, MARCIN;
DŁUGOSZ, MACIEJ;
TRYLSKA, JOANNA

Publication type:

Article

MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2231, doi. 10.1002/jcc.21222

By:

YIFAN SONG;
MAO, JUNJUN;
GUNNER, M. R.

Publication type:

Article

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2187, doi. 10.1002/jcc.21226

By:

SHERRILL, C. DAVID;
SUMPTER, BOBBY G.;
SINNOKROT, MUTASEM O.;
MARSHALL, MICHAEL S.;
HOHENSTEIN, EDWARD G.;
WALKER, ROSS C.;
GOULD, IAN R.

Publication type:

Article

A binary coding method of RNA secondary structure and its application.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2205, doi. 10.1002/jcc.21227

By:

BO LIAO;
WEIYANG CHEN;
XINGMING SUN;
WEN ZHU

Publication type:

Article

CH3NHNH2 + OH reaction: Mechanism and dynamics studies.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2194, doi. 10.1002/jcc.21228

By:

HONG-XIA LIU;
YING WANG;
LEI YANG;
JING-YAO LIU;
HONG GAO;
ZE-SHENG LI;
CHIA-CHUNG SUN

Publication type:

Article

Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2297, doi. 10.1002/jcc.21231

By:

SHYU, CONRAD;
YTREBERG, F. MARTY

Publication type:

Article

First principles investigation on the ultra-incompressible and hard TaN.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2358, doi. 10.1002/jcc.21234

By:

ERJUN ZHAO;
BO HONG;
JIAN MENG;
ZHIJIAN WU

Publication type:

Article

Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: A spin-crossover perspective.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2327, doi. 10.1002/jcc.21236

By:

KEPENEKIAN, MIKAËL;
ROBERT, VINCENT;
GUENNIC, BORIS LE;
DE GRAAF, COEN

Publication type:

Article

Theoretical prediction regarding structural and thermodynamical characteristics of stable CH3PO2 isomers and unimolecular decomposition mechanisms of species CH3P(&dbond;O)2, CH3O&bond;P&dbond;O, and CH2&dbond;P(&dbond;O)OH

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2334, doi. 10.1002/jcc.21241

By:

WEI KAN;
HUA ZHONG;
HAI-TAO YU

Publication type:

Article

Docking to heme proteins.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2305, doi. 10.1002/jcc.21244

By:

RÖHRIG, UTE F.;
GROSDIDIER, AURÉLIEN;
ZOETE, VINCENT;
MICHIELIN, OLIVIER

Publication type:

Article

Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 14

Force field for copper clusters and nanoparticles.

Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties.

β-Hairpin prediction with quadratic discriminant analysis using diversity measure.

Multiple classifier integration for the prediction of protein structural classes.

Current performance gains from utilizing the GPU or the ASIC MDGRAPE-3 within an enhanced Poisson Boltzmann approach.

Amide–π interactions between formamide and benzene.

Computational analysis of the cathepsin B inhibitors activities through LR-MMPBSA binding affinity calculation based on docked complex.

Gibbs energy of activation for thermal isomerization of (1Z)-acetaldehyde hydrazone and (1Z)-acetaldehyde N,N-dimethylhydrazone by Gaussian-4 theory and CCSD(T)/CBS computations.

Substituent effect on electron affinity, gas-phase basicity, and structure of monosubstituted propynyl radicals and their anions: A theoretical study.

Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches.

Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems.

RedMD—Reduced molecular dynamics package.

MCCE2: Improving protein pK<sub>a</sub> calculations with extensive side chain rotamer sampling.

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions.

A binary coding method of RNA secondary structure and its application.

CH<sub>3</sub>NHNH<sub>2</sub> + OH reaction: Mechanism and dynamics studies.

Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data.

First principles investigation on the ultra-incompressible and hard TaN.

Energetics of [Fe(NCH)<sub>6</sub>]<sup>2+</sup> via CASPT2 calculations: A spin-crossover perspective.

Theoretical prediction regarding structural and thermodynamical characteristics of stable CH<sub>3</sub>PO<sub>2</sub> isomers and unimolecular decomposition mechanisms of species CH<sub>3</sub>P(&dbond;O)<sub>2</sub>, CH<sub>3</sub>O&bond;P&dbond;O, and CH<sub>2</sub>&dbond;P(&dbond;O)OH

Docking to heme proteins.