QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants Kunal RoyAndrey A. Toropov Original Paper 29 January 2005 Pages: 89 - 96
Homology modeling and PAPS ligand (cofactor) binding study of bovine phenol sulfotransferase Qing-Chuan ZhengZe-Sheng LiChia-Chung Sun Original Paper 15 March 2005 Pages: 97 - 104
Quantitative structure-activity relationship by CoMFA for cyclic urea and nonpeptide-cyclic cyanoguanidine derivatives on wild type and mutant HIV-1 protease Speranta AvramCristian BologaMaria-Luiza Flonta Original Paper 16 February 2005 Pages: 105 - 115
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-DíazLuis A. Torres-GómezEugenio Uriarte Original Paper 19 February 2005 Pages: 116 - 123
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
Semi-empirical topological index: a tool for QSPR/QSAR studies Berenice da Silva JunkesAnna Celia Silva ArrudaVilma Edite Fonseca Heinzen Original Paper 19 February 2005 Pages: 128 - 134
Theoretical mechanism of the formation of cholesteryl chloride from cholesterol and thionyl chloride Kamlesh SharmaCarlos Kubli-Garfias Original Paper 27 January 2005 Pages: 135 - 140
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. GantchevSylvain CecchiniDarel J. Hunting Original Paper 18 February 2005 Pages: 141 - 159
Molecular models of protein targets from Mycobacterium tuberculosis Nelson José Freitas da SilveiraHugo Brandão UchôaWalter Filgueira de Azevedo Jr. Original Paper 10 March 2005 Pages: 160 - 166
Prototropic tautomerism of imidazolone in aqueous solution: a density functional approach using the combined discrete/self-consistent reaction field (SCRF) models Yi RenMing LiNing-Bew Wong Original Paper 03 March 2005 Pages: 167 - 173