1. QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants

   • Kunal Roy
   • Andrey A. Toropov

   Original Paper 29 January 2005 Pages: 89 - 96

2. Homology modeling and PAPS ligand (cofactor) binding study of bovine phenol sulfotransferase

   • Qing-Chuan Zheng
   • Ze-Sheng Li
   • Chia-Chung Sun

   Original Paper 15 March 2005 Pages: 97 - 104

   

3. Quantitative structure-activity relationship by CoMFA for cyclic urea and nonpeptide-cyclic cyanoguanidine derivatives on wild type and mutant HIV-1 protease

   • Speranta Avram
   • Cristian Bologa
   • Maria-Luiza Flonta

   Original Paper 16 February 2005 Pages: 105 - 115

   

4. Markovian chemicals “in silico” design (MARCH-INSIDE), a promising approach for computer-aided molecular design III: 2.5D indices for the discovery of antibacterials

   • Humberto González-Díaz
   • Luis A. Torres-Gómez
   • Eugenio Uriarte

   Original Paper 19 February 2005 Pages: 116 - 123

   

5. Addition theorems for Slater-type orbitals in momentum space and their application to three-center overlap integrals

   • Israfil I. Guseinov

   Original Paper 25 January 2005 Pages: 124 - 127

   

6. Semi-empirical topological index: a tool for QSPR/QSAR studies

   • Berenice da Silva Junkes
   • Anna Celia Silva Arruda
   • Vilma Edite Fonseca Heinzen

   Original Paper 19 February 2005 Pages: 128 - 134

   

7. Theoretical mechanism of the formation of cholesteryl chloride from cholesterol and thionyl chloride

   • Kamlesh Sharma
   • Carlos Kubli-Garfias

   Original Paper 27 January 2005 Pages: 135 - 140

   

8. Dynamic conformational states of DNA containing T·T or BrdU·T mispaired bases: wobble H-bond pairing versus cross-strand inter-atomic contacts

   • Tsvetan G. Gantchev
   • Sylvain Cecchini
   • Darel J. Hunting

   Original Paper 18 February 2005 Pages: 141 - 159

   

9. Molecular models of protein targets from Mycobacterium tuberculosis

   • Nelson José Freitas da Silveira
   • Hugo Brandão Uchôa
   • Walter Filgueira de Azevedo Jr.

   Original Paper 10 March 2005 Pages: 160 - 166

   

10. Prototropic tautomerism of imidazolone in aqueous solution: a density functional approach using the combined discrete/self-consistent reaction field (SCRF) models

    • Yi Ren
    • Ming Li
    • Ning-Bew Wong

    Original Paper 03 March 2005 Pages: 167 - 173