Works matching IS 16102940 AND DT 2007 AND VI 13 AND IP 6/7

Results: 26

Ion conductance vs. pore gating and selectivity in KcsA channel: Modeling achievements and perspectives.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 699, doi. 10.1007/s00894-007-0202-y

By:

Boiteux, Céline;
Kraszewski, Sebastian;
Ramseyer, Christophe;
Girardet, Claude

Publication type:

Article

Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio gibbs free energies.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 801, doi. 10.1007/s00894-007-0200-0

By:

Cysewski, Piotr

Publication type:

Article

Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 785, doi. 10.1007/s00894-007-0199-2

By:

Zaleśny, Robert;
Matczyszyn, Katarzyna;
Kaczmarek, Anna;
Bartkowiak, Wojciech;
Cysewski, Piotr

Publication type:

Article

Theoretical analysis of the effects of guanine oxidative damage on the properties of B-DNA telomere fragments.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 739, doi. 10.1007/s00894-007-0186-7

By:

Cysewski, Piotr;
Czeleń, Przemysław

Publication type:

Article

The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indices.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 651, doi. 10.1007/s00894-007-0215-6

By:

PaweÅ Szarek;
Akitomo Tachibana

Publication type:

Article

International conference and workshop: Modeling and Design of Molecular Materials (10â15 September 2006, WrocÅaw, Poland).

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 629, doi. 10.1007/s00894-007-0212-9

By:

W. Sokalski;
Jaroslav Burda;
Jerzy LeszczyÅski

Publication type:

Article

Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 823, doi. 10.1007/s00894-007-0205-8

By:

Giuliano Alagona;
Caterina Ghio;
Silvia Rocchiccioli

Publication type:

Article

Oxidation mechanism in the metabolism of ( S )- N -[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 851, doi. 10.1007/s00894-007-0196-5

By:

Abdul Shaikh;
Ewa Broclawik;
Hideyuki Tsuboi;
Michihisa Koyama;
Akira Endou;
Hiromitsu Takaba;
Carlos Del Carpio

Publication type:

Article

Modeling of isotopomeric cluster of the molecular ion.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 813

By:

Andrzej GorÄczko

Publication type:

Article

Proton transfer in some periodic molecular systems.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 809, doi. 10.1007/s00894-007-0204-9

By:

Henryk Chojnacki

Publication type:

Article

Theoretical study of geometrical and nonlinear optical properties of pyridinum N -phenolate betaine dyes.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 793

By:

Wawrzyniec NiewodniczaÅski;
Wojciech Bartkowiak

Publication type:

Article

Localization of ligand binding site in proteins identified in silico.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 665

By:

Elzbieta Broniatowska

Publication type:

Article

Locally enhanced sampling molecular dynamics study of the dioxygen transport in human cytoglobin.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 715, doi. 10.1007/s00894-007-0203-x

By:

Slawomir Orlowski;
Wieslaw Nowak

Publication type:

Article

Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-Î²-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 839, doi. 10.1007/s00894-007-0192-9

By:

Edyta Dyguda-Kazimierowicz;
W. Sokalski;
Jerzy LeszczyÅski

Publication type:

Article

Orbital landscapes for reductive 2eâ activation of dihydrogen molecule.

Published in:: Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 757, doi. 10.1007/s00894-007-0190-y
Publication type:: Article

Vibrational analysis of a solvated green fluorescent protein chromophore.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 775

By:

Tadeusz AndruniÃ³w

Publication type:

Article

The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 677, doi. 10.1007/s00894-007-0193-8

By:

Renata Grzywa;
Edyta Dyguda-Kazimierowicz;
Marcin SieÅczyk;
MikoÅaj Feliks;
W. Sokalski;
JÃ³zef Oleksyszyn

Publication type:

Article

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 631, doi. 10.1007/s00894-007-0182-y

By:

Marcin Dułak;
Tomasz Wesołowski

Publication type:

Article

Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 643

By:

Jane Murray;
Monica Concha

Publication type:

Article

Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, YbIIBeH4 and Cs3YbIIIH6.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 769, doi. 10.1007/s00894-007-0183-x

By:

Tomasz Jaroń;
Roald Hoffmann

Publication type:

Article

Insights into catalytic activity of industrial enzyme Co-nitrile hydratase. Docking studies of nitriles and amides.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 725, doi. 10.1007/s00894-007-0181-z

By:

Lukasz Peplowski;
Karina Kubiak;
Wieslaw Nowak

Publication type:

Article

Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 861, doi. 10.1007/s00894-007-0187-6

By:

Eduardo Machado;
Marcin Kaczmarski;
Pablo Ordejón;
Diwakar Garg;
John Norman;
Hansong Cheng

Publication type:

Article

Modeling the adsorption of aromatic compounds on the TiO2/SiO2 catalyst.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 731, doi. 10.1007/s00894-007-0189-4

By:

Bartłomiej Szyja;
Krzysztof Brodzik

Publication type:

Article

Development of realistic models for Double Metal Cyanide catalyst active sites.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 751, doi. 10.1007/s00894-007-0218-3

By:

Jacek WojdeÅ;
Stefan Bromley;
Francesc Illas;
Jacobus Jansen

Publication type:

Article

Hierarchical modeling of protein interactions.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 691, doi. 10.1007/s00894-007-0177-8

By:

Mateusz Kurcinski;
Andrzej Kolinski

Publication type:

Article

A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase.

Published in:

Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 685, doi. 10.1007/s00894-007-0168-9

By:

Thomas Cundari;
Adriana Dinescu;
Dunming Zhu;
Ling Hua

Publication type:

Article

Works matching IS 16102940 AND DT 2007 AND VI 13 AND IP 6/7

Ion conductance vs. pore gating and selectivity in KcsA channel: Modeling achievements and perspectives.

Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio gibbs free energies.

Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution.

Theoretical analysis of the effects of guanine oxidative damage on the properties of B-DNA telomere fragments.

The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indices.

International conference and workshop: Modeling and Design of Molecular Materials (10â15 September 2006, WrocÅaw, Poland).

Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process.

Oxidation mechanism in the metabolism of ( S )- N -[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling.

Modeling of isotopomeric cluster of the molecular ion.

Proton transfer in some periodic molecular systems.

Theoretical study of geometrical and nonlinear optical properties of pyridinum N -phenolate betaine dyes.

Localization of ligand binding site in proteins identified in silico.

Locally enhanced sampling molecular dynamics study of the dioxygen transport in human cytoglobin.

Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-Î²-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions.

Orbital landscapes for reductive 2e<sup>â</sup> activation of dihydrogen molecule.

Vibrational analysis of a solvated green fluorescent protein chromophore.

The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity.

Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory.

Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors.

Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, Yb<sup>II</sup>BeH<sub>4</sub> and Cs<sub>3</sub>Yb<sup>III</sup>H<sub>6</sub>.

Insights into catalytic activity of industrial enzyme Co-nitrile hydratase. Docking studies of nitriles and amides.

Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study.

Modeling the adsorption of aromatic compounds on the TiO<sub>2</sub>/SiO<sub>2</sub> catalyst.

Development of realistic models for Double Metal Cyanide catalyst active sites.

Hierarchical modeling of protein interactions.

A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase.