Volume 13; Issue 6-7

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Journal of Molecular Modeling
Volume 13; Issue 6-7

Journal of Molecular Modeling

Volume 13; Issue 6-7

1

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

Thomas R. Cundari, Adriana Dinescu, Dunming Zhu, Ling Hua

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 253 KB

english, 2007

2

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

Peter Politzer, Jane S. Murray, Monica C. Concha

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 311 KB

english, 2007

3

Hierarchical modeling of protein interactions

Mateusz Kurcinski, Andrzej Kolinski

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 390 KB

english, 2007

4

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

Lukasz Peplowski, Karina Kubiak, Wieslaw Nowak

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 387 KB

english, 2007

5

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

Marcin Dułak, Tomasz A. Wesołowski

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 216 KB

english, 2007

6

Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds,( { ext{Yb}}^{{{ ext{II}}}} { ext{BeH}}_{4} )and( { ext{Cs}}_{3} { ext{Yb}}^{{{ ext{III}}}} { ext{H}}_{6} )

Tomasz Jaroń, Wojciech Grochala, Roald Hoffmann

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 318 KB

english, 2007

7

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

Piotr Cysewski, Przemysław Czeleń

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 807 KB

english, 2007

8

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

Eduardo Machado, Marcin Kaczmarski, Benoît Braida, Pablo Ordejón, Diwakar Garg, John Norman, Hansong Cheng

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 434 KB

english, 2007

9

Modeling the adsorption of aromatic compounds on the TiO2/SiO2catalyst

Bartłomiej Szyja, Krzysztof Brodzik

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 486 KB

english, 2007

10

Orbital landscapes for reductive 2e−activation of dihydrogen molecule

Wojciech Grochala

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 396 KB

english, 2007

11

Localization of ligand binding site in proteins identifiedin silico

Michal Brylinski, Marek Kochanczyk, Elzbieta Broniatowska, Irena Roterman

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 794 KB

english, 2007

12

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

Edyta Dyguda-Kazimierowicz, W. Andrzej Sokalski, Jerzy Leszczyński

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 538 KB

english, 2007

13

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

Renata Grzywa, Edyta Dyguda-Kazimierowicz, Marcin Sieńczyk, Mikołaj Feliks, W. Andrzej Sokalski, Józef Oleksyszyn

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 399 KB

english, 2007

14

Vibrational analysis of a solvated green fluorescent protein chromophore

Tadeusz Andruniów

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 248 KB

english, 2007

15

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

Abdul Rajjak Shaikh, Ewa Broclawik, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 415 KB

english, 2007

16

Theoretical study of geometrical and nonlinear optical properties of pyridinumN-phenolate betaine dyes

Wawrzyniec Niewodniczański, Wojciech Bartkowiak

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 223 KB

english, 2007

17

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

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

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 325 KB

english, 2007

18

Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution ofab initiogibbs free energies

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 355 KB

english, 2007

19

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

Céline Boiteux, Sebastian Kraszewski, Christophe Ramseyer, Claude Girardet

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 747 KB

english, 2007

20

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

Slawomir Orlowski, Wieslaw Nowak

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 628 KB

english, 2007

21

Proton transfer in some periodic molecular systems

Henryk Chojnacki

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 174 KB

english, 2007

22

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

Giuliano Alagona, Caterina Ghio, Silvia Rocchiccioli

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 987 KB

english, 2007

23

Modeling of isotopomeric cluster of the molecular ion

Andrzej J. Gorączko

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 359 KB

english, 2007

24

International conference and workshop: Modeling and Design of Molecular Materials (10–15 September 2006, Wrocław, Poland)

W. Andrzej Sokalski, Jaroslav V. Burda, Jerzy Leszczyński

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 69 KB

english, 2007

25

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

Paweł Szarek, Akitomo Tachibana

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 519 KB

english, 2007

26

Development of realistic models for Double Metal Cyanide catalyst active sites

Jacek C. Wojdeł, Stefan T. Bromley, Francesc Illas, Jacobus C. Jansen

Journal:

Journal of Molecular Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 474 KB

english, 2007