Molecular modeling of phosphorylation sites in proteins using a database of local structure segments Dariusz PlewczynskiLukasz JaroszewskiLeszek Rychlewski Original Paper 11 August 2005 Pages: 431 - 438
AM1* parameters for aluminum, silicon, titanium and zirconium Paul WingetTimothy Clark Original Paper 19 August 2005 Pages: 439 - 456
Hierarchic system of QSAR models (1D–4D) on the base of simplex representation of molecular structure Victor E. Kuz’minAnatoly G. ArtemenkoSvetlana Yu. Makan Original Paper 20 October 2005 Pages: 457 - 467
Predicted consequences of site-directed mutagenesis and the impact of species variation on prion protein misfolding through the N-terminal domain David P MolloyBeining Chen Original Paper 21 July 2005 Pages: 468 - 473
H-bonded complexes between acetylacetone and two molecules of methanol: HF and DFT level study Vassil B DelchevHans Mikosch Original Paper 26 July 2005 Pages: 474 - 480
Structure prediction of a multi-domain EF-hand Ca2+ binding protein by PROPAINOR Subramanian JyothiSourajit M. MustafiRajani R. Joshi Original Paper 11 August 2005 Pages: 481 - 488
Comparative analysis of different competitive antagonists interaction with NR2A and NR2B subunits of N-methyl-D-aspartate (NMDA) ionotropic glutamate receptor Mathias-Costa BlaiseRamanathan SowdhaminiNithyananda Pradhan Original Paper 01 June 2005 Pages: 489 - 502
Computational study of a transition state analog of phosphoryl transfer in the Ras–RasGAP complex: AlF x versus MgF 3 – Bella L. GrigorenkoAlexander V. NemukhinStanley K. Burt Original Paper 29 July 2005 Pages: 503 - 508
Study of a ligand complexed with Cdk2/Cdk4 by computer simulation Yongjun JiangJianwei ZouChunshan Gui Original Paper 01 June 2005 Pages: 509 - 515
Exploring 3D-QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists+ Prosenjit BhattacharyaJ. Thomas LeonardKunal Roy Original Paper 01 June 2005 Pages: 516 - 524
Topochemical models for prediction of cyclin-dependent kinase 2 inhibitory activity of indole-2-ones Harish DurejaAnil Kumar Madan Original Paper 02 June 2005 Pages: 525 - 531
A global resource for computational chemistry Peter Murray-RustHenry S. RzepaYong Zhang Original Paper 21 July 2005 Pages: 532 - 541
Infrared and Raman spectra and vibrational analyses calculated with Moeller–Plesset perturbation theory of second order of nitrosoethylene and its chloro-derivatives Wolfgang FörnerHassan M. Badawi Original Paper 27 July 2005 Pages: 542 - 550