Novel distance-based atom-type topological indices DAI for QSPR/QSAR studies of alcohols Chunhui LuWeimin GuoChunsheng Yin Original paper 13 January 2006 Pages: 749 - 756
New complete orthonormal sets of hyperspherical harmonics and their one-range addition and expansion theorems Israfil I. Guseinov Original paper 17 January 2006 Pages: 757 - 761
Predicting the efficiencies of 2-mercaptobenzothiazole collectors used as chelating agents in flotation processes: a density-functional study Hülya YekelerMeftuni Yekeler Original paper 19 January 2006 Pages: 763 - 768
A radial-distribution-function approach for predicting rodent carcinogenicity Aliuska Morales HelgueraMiguel Ángel Cabrera PérezMaykel Pérez González Original Paper 19 January 2006 Pages: 769 - 780
Structural insights into the effect of isonucleosides on B-DNA duplexes using molecular-dynamics simulations Hongwei JinSuxin ZhengLihe Zhang Original Paper 01 February 2006 Pages: 781 - 791
Reverse-docking study of the TADDOL-catalyzed asymmetric hetero-Diels–Alder reaction D. Joseph HarrimanGhislain Deslongchamps Original Paper 23 February 2006 Pages: 793 - 797
Structures of inclusion complexes of halogenbenzoic acids and α-cyclodextrin based on AM1 calculations Martin PumeraLubomír Rulíšek Original paper 23 February 2006 Pages: 799 - 803
Theoretical study of [ XN5 ]− (X=O, S, Se, Te) systems Li Ping ChengXiang Qing Li Original paper 25 February 2006 Pages: 805 - 811
Modeling the pore structure of voltage-gated sodium channels in closed, open, and fast-inactivated conformation reveals details of site 1 toxin and local anesthetic binding Holger ScheibIain McLayGraeme M. Robertson Original Paper 01 March 2006 Pages: 813 - 822
Comparative study of eight oxytocin antagonists by simulated annealing Balázs JójártÁrpád Márki Original Paper 07 March 2006 Pages: 823 - 828
Structural model of an antistasin/notch-like fusion protein from the cocoon wall of the aquatic leech, Theromyzon tessulatum Tarin A. MasonPatrick J. McIlroyDaniel H. Shain Original paper 08 March 2006 Pages: 829 - 834
Study of the influence of temperature on the dynamics of the catalytic cleft in 1,3-1,4-β-glucanase by molecular dynamics simulations Raimundo GargalloJuan CedanoBaldomero Oliva Original paper 09 March 2006 Pages: 835 - 845
Three-dimensional model of zeaxanthin binding PsbS protein associated with nonphotochemical quenching of excess quanta of light energy absorbed by the photosynthetic apparatus Prafulla K. HaripalHemant K. RavalUdaya C. Biswal Original paper 15 March 2006 Pages: 847 - 853
Free-energy force-field three-dimensional quantitative structure–activity relationship analysis of a set of p38-mitogen activated protein kinase inhibitors Nelilma Correia RomeiroMagaly Girão AlbuquerqueAnton J. Hopfinger Original paper 16 March 2006 Pages: 855 - 868
QSAR modeling of AT1 receptor antagonists using ANN Qing SuLu Zhou Original Paper 16 March 2006 Pages: 869 - 875
3D–QSAR studies of orvinol analogs as κ-opioid agonists Wei LiYun TangZhui-Bai Qiu Original Paper 22 March 2006 Pages: 877 - 884
Molecular-dynamics simulations of pyronine 6G and rhodamine 6G dimers in aqueous solution Parawan ChuichayEgor VladimirovNotker Rösch Original paper 23 June 2006 Pages: 885 - 896
A weighted measure for the similarity analysis of DNA sequences Na LiuTianming Wang Original paper 28 March 2006 Pages: 897 - 903
Molecular modeling of the effects of mutant alleles on chalcone synthase protein structure Christopher D. DanaDavid R. BevanBrenda S. J. Winkel Original paper 31 March 2006 Pages: 905 - 914
The use of classification methods for modeling the antioxidant activity of flavonoid compounds Karen C. WeberKáthia M. HonórioAlbérico B. F. da Silva Original Paper 07 April 2006 Pages: 915 - 920
Determining functionally important amino acid residues of the E1 protein of Venezuelan equine encephalitis virus Surendra S. NegiAndrey A. KolokoltsovWerner Braun Original paper 11 April 2006 Pages: 921 - 929
Modeling the human PTC bitter-taste receptor interactions with bitter tastants Wely B. FlorianoSpencer HallWilliam A. Goddard III Original paper 11 April 2006 Pages: 931 - 941
Fast prediction of protein domain boundaries using conserved local patterns Rajani R. JoshiVivekanand V. Samant Original paper 29 April 2006 Pages: 943 - 952
The structure of 5a,6–anhydrotetracycline and its Mg2+ complexes in aqueous solution Olaf G. OthersenHarald LanigTimothy Clark Original paper 03 May 2006 Pages: 953 - 963
A fast surface-matching procedure for protein–ligand docking Michel E. B. YamagishiNatália F. MartinsBernard Maigret Original Paper 04 May 2006 Pages: 965 - 972
FlgM anti-sigma factors: identification of novel members of the family, evolutionary analysis, homology modeling, and analysis of sequence-structure-function relationships T. PonsB. GonzálezA. Galizzi Original paper 04 May 2006 Pages: 973 - 983
Structure–olfactive threshold relationships for pyrazine derivatives Driss ZakaryaLahbib FarhaouiMohammed Bouachrine Original paper 05 May 2006 Pages: 985 - 989
Ab initio and DFT study on the electrophilic addition reaction of bromine to tetracyclo[5.3.0.02,6.03,10]deca–4,8–diene Rza Abbasoglu Original paper 06 May 2006 Pages: 991 - 995