Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 1

Results: 17

Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 40, doi. 10.1002/jcc.21025

By:

Komeiji, Yuto;
Ishikawa, Takeshi;
Mochizuki, Yuji;
Yamataka, Hiroshi;
Nakano, Tatsuya

Publication type:

Article

Kick: Constraining a stochastic search procedure with molecular fragments.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 57, doi. 10.1002/jcc.21026

By:

Addicoat, Matthew A.;
Metha, Gregory F.

Publication type:

Article

Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized Poisson–Boltzmann equation with curved boundary elements.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 132, doi. 10.1002/jcc.21027

By:

Altman, Michael D.;
Bardhan, Jaydeep P.;
White, Jacob K.;
Tidor, Bruce

Publication type:

Article

On relativistic effects in ground state potential curves of Zn2, Cd2, and Hg2 dimers. A CCSD(T) study.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 65, doi. 10.1002/jcc.21030

By:

Buáčinský, Lukáš;
Biskupič, Stanislav;
Ilčin, Michal;
Lukeš, Vladimír;
Laurinc, Viliam

Publication type:

Article

Molecular modeling of A1 and A2A adenosine receptors: Comparison of rhodopsin- and β2-adrenergic-based homology models through the docking studies.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 14, doi. 10.1002/jcc.21001

By:

Yuzlenko, Olga;
Kieć-Kononowicz, Katarzyna

Publication type:

Article

Ab-initio multireference study of an organic mixed-valence Spiro molecular system.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 83, doi. 10.1002/jcc.20982

By:

Helal, Wissam;
Evangelisti, Stefano;
Leininger, Thierry;
Maynau, Daniel

Publication type:

Article

Hydrodynamic modeling of diffusion tensor properties of flexible molecules.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 2, doi. 10.1002/jcc.21007

By:

Barone, Vincenzo;
Zerbetto, Mirco;
Polimeno, Antonino

Publication type:

Article

HIV-1 protease cleavage site prediction based on amino acid property.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 33, doi. 10.1002/jcc.21024

By:

Bing Niu;
Lin Lu;
Liang Liu;
Tian Hong Gu;
Kai-Yan Feng;
Wen-Cong Lu;
Yu-Dong Cai

Publication type:

Article

Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 51, doi. 10.1002/jcc.21022

By:

Wong, Bryan M.

Publication type:

Article

Interplay between anion-π and hydrogen bonding interactions.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 75, doi. 10.1002/jcc.21031

By:

Escudero, Daniel;
Frontera, Antonio;
Quiñonero, David;
Deyá, Pere M.

Publication type:

Article

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 98, doi. 10.1002/jcc.21034

By:

Pendás, A. Martín;
Blanco, M. A.;
Francisco, E.

Publication type:

Article

Application of MDGRAPE-3, a special purpose board for molecular dynamics simulations, to periodic biomolecular systems.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 110, doi. 10.1002/jcc.21035

By:

Kikugawa, Gota;
Apostolov, Rossen;
Kamiya, Narutoshi;
Taiji, Makoto;
Himeno, Ryutaro;
Nakamura, Haruki;
Yonezawa, Yasushige

Publication type:

Article

Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 154, doi. 10.1002/jcc.21037

By:

Otte, Nikolaj;
Bocola, Marco;
Thiel, Walter

Publication type:

Article

An ant colony pairwise alignment based on the dot plots.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 93, doi. 10.1002/jcc.21039

By:

Weiyang Chen;
Bo Liao;
Wen Zhu;
Hao Liu;
Qingguang Zeng

Publication type:

Article

Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 119, doi. 10.1002/jcc.21042

By:

Zyubin, A. S.;
Mebel, A. M.;
Hayashi, M.;
Chang, H. C.;
Lin, S. H.

Publication type:

Article

Prediction of integral membrane protein type by collocated hydrophobic amino acid pairs.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 163, doi. 10.1002/jcc.21053

By:

Chen, Ke;
Jiang, Yingfu;
Du, Li;
Kurgan, Lukasz

Publication type:

Article

Editors' note.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 1, p. 1, doi. 10.1002/jcc.21184

By:

Frenking, Gernot;
Brooks III, Charles L.;
Sakiki, Shigeyoshi

Publication type:

Article

Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 1

Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation.

Kick: Constraining a stochastic search procedure with molecular fragments.

Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized Poisson–Boltzmann equation with curved boundary elements.

On relativistic effects in ground state potential curves of Zn<sub>2</sub>, Cd<sub>2</sub>, and Hg<sub>2</sub> dimers. A CCSD(T) study.

Molecular modeling of A<sub>1</sub> and A<sub>2A</sub> adenosine receptors: Comparison of rhodopsin- and β<sub>2</sub>-adrenergic-based homology models through the docking studies.

Ab-initio multireference study of an organic mixed-valence Spiro molecular system.

Hydrodynamic modeling of diffusion tensor properties of flexible molecules.

HIV-1 protease cleavage site prediction based on amino acid property.

Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher.

Interplay between anion-π and hydrogen bonding interactions.

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective.

Application of MDGRAPE-3, a special purpose board for molecular dynamics simulations, to periodic biomolecular systems.

Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases.

An ant colony pairwise alignment based on the dot plots.

Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond.

Prediction of integral membrane protein type by collocated hydrophobic amino acid pairs.

Editors' note.