Volume 11; Issue 6

Journal of Molecular Modeling

Volume 11; Issue 6

1

Molecular modeling of phosphorylation sites in proteins using a database of local structure segments

Dariusz Plewczynski, Lukasz Jaroszewski, Adam Godzik, Andrzej Kloczkowski, Leszek Rychlewski

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 385 KB

english, 2005

2

AM1* parameters for aluminum, silicon, titanium and zirconium

Paul Winget, Timothy Clark

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 3.74 MB

english, 2005

3

Hierarchic system of QSAR models (1D–4D) on the base of simplex representation of molecular structure

Victor E. Kuz’min, Anatoly G. Artemenko, Pavel G. Polischuk, Eugene N. Muratov, Alexander I. Hromov, Anatoly V. Liahovskiy, Sergey A. Andronati, Svetlana Yu. Makan

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 595 KB

english, 2005

4

Predicted consequences of site-directed mutagenesis and the impact of species variation on prion protein misfolding through the N-terminal domain

David P Molloy, Beining Chen

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 385 KB

english, 2005

5

H-bonded complexes between acetylacetone and two molecules of methanol: HF and DFT level study

Vassil B Delchev, Hans Mikosch

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 302 KB

english, 2005

6

Structure prediction of a multi-domain EF-hand Ca2+binding protein by PROPAINOR

Subramanian Jyothi, Sourajit M. Mustafi, Kandala V. R. Chary, Rajani R. Joshi

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 463 KB

english, 2005

7

Comparative analysis of different competitive antagonists interaction with NR2A and NR2B subunits ofN-methyl-D-aspartate (NMDA) ionotropic glutamate receptor

Mathias-Costa Blaise, Ramanathan Sowdhamini, Nithyananda Pradhan

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 866 KB

english, 2005

8

Computational study of a transition state analog of phosphoryl transfer in the Ras–RasGAP complex: AlFxversus MgF3–

Bella L. Grigorenko, Alexander V. Nemukhin, Raul E. Cachau, Igor A. Topol, Stanley K. Burt

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 379 KB

english, 2005

9

Study of a ligand complexed with Cdk2/Cdk4 by computer simulation

Yongjun Jiang, Jianwei Zou, Chunshan Gui

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 465 KB

english, 2005

10

Exploring 3D-QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3receptor antagonists+

Prosenjit Bhattacharya, J. Thomas Leonard, Kunal Roy

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 341 KB

english, 2005

11

Topochemical models for prediction of cyclin-dependent kinase 2 inhibitory activity of indole-2-ones

Harish Dureja, Anil Kumar Madan

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 275 KB

english, 2005

12

A global resource for computational chemistry

Peter Murray-Rust, Henry S. Rzepa, James J. P. Stewart, Yong Zhang

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 333 KB

english, 2005

13

Infrared and Raman spectra and vibrational analyses calculated with Moeller–Plesset perturbation theory of second order of nitrosoethylene and its chloro-derivatives

Wolfgang Förner, Hassan M. Badawi

Journal:

Journal of Molecular Modeling

Year:

2005

Language:

english

File:

PDF, 366 KB

english, 2005