Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones Thaís P. FragosoJosé Walkimar de Mesquita CarneiroMaria D. Vargas Original Paper 13 September 2009 Pages: 825 - 830
Excited state intramolecular proton transfer in 3-hydroxy flavone and 5-hydroxy flavone: A DFT based comparative study Sankarlal AshSankar Prasad DeAjay Misra Original Paper 18 September 2009 Pages: 831 - 839
Quantum chemical investigation of intramolecular thione-thiol tautomerism of 1,2,4-triazole-3-thione and its disubstituted derivatives Mehdi D. DavariHomayoon BahramiMansour Zahedi Original Paper 19 September 2009 Pages: 841 - 855
Nitroborazines as potential high energy materials: density functional theoretical calculations Jay D. JanningDavid W. Ball Original Paper 23 September 2009 Pages: 857 - 862
Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution – a comparison and validation of semi-empirical methods Gonçalo C. JustinoAbel J. S. C. Vieira Original Paper 25 September 2009 Pages: 863 - 876
Receptor based 3D-QSAR to identify putative binders of Mycobacterium tuberculosis Enoyl acyl carrier protein reductase Ashutosh KumarMohammad Imran Siddiqi Original Paper 25 September 2009 Pages: 877 - 893
A possible crystal volume factor in the impact sensitivities of some energetic compounds Miroslav PospíšilPavel VávraPeter Politzer Original Paper 26 September 2009 Pages: 895 - 901
A fast protein-ligand docking algorithm based on hydrogen bond matching and surface shape complementarity Wenjia LuoJianfeng PeiYushan Zhu Original Paper 13 October 2009 Pages: 903 - 913
DFT calculations on nitrodiborane compounds as new potential high energy materials John AbdelmalikDavid W. Ball Original Paper 14 October 2009 Pages: 915 - 918
Evaluation of the impact of functional diversification on Poaceae, Brassicaceae, Fabaceae, and Pinaceae alcohol dehydrogenase enzymes Claudia E. ThompsonCláudia L. FernandesFrancisco M. Salzano Original Paper 16 October 2009 Pages: 919 - 928
Insight into the interaction sites between fatty acid binding proteins and their ligands Lihie Ben-Avraham LevinAssaf GanothYossi Tsfadia Original Paper 16 October 2009 Pages: 929 - 938
Exploration of structure, potential energy surface, and stability of planar C3B3 Jingling ShaoRongwei ShiXiaohua Lu Original Paper 17 October 2009 Pages: 939 - 950
Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives Kunal RoySomnath Paul Original Paper 20 October 2009 Pages: 951 - 964
Hydrogen bonding interactions in PN···HX complexes: DFT and ab initio studies of structure, properties and topology Pradeep Risikrishna Varadwaj Original Paper 23 October 2009 Pages: 965 - 974
Site-directed fragment-based generation of virtual sialic acid databases against influenza A hemagglutinin Mohammed Noor Al-qattanMohd Nizam Mordi Original Paper 25 October 2009 Pages: 975 - 991
Selectivity of Imidacloprid for fruit fly versus rat nicotinic acetylcholine receptors by molecular modeling Gen-Yan LiuXiu-Lian JuJin Cheng Original Paper 29 October 2009 Pages: 993 - 1002
Homology modelling of a sensor histidine kinase from Aeromonas hydrophila Mobashar Hussain Urf Turabe FazilSunil KumarDurg Vijai Singh Original Paper 29 October 2009 Pages: 1003 - 1009
Effect of pathogenic mutations on the structure and dynamics of Alzheimer’s Aβ42-amyloid oligomers Kristin KasslerAnselm H. C. HornHeinrich Sticht Original Paper 12 November 2009 Pages: 1011 - 1020
Theoretical studies on the heats of formation, densities, and detonation properties of substituted s-tetrazine compounds Yang ZhouXinPing LongYuanJie Shu Original Paper 13 November 2009 Pages: 1021 - 1027
Binding of arachidonic acid and two flavonoid inhibitors to human 12- and 15-lipoxygenases: a steered molecular dynamics study Carolina MascayanoGabriel NúñezMarcos Caroli Rezende Original Paper 13 November 2009 Pages: 1039 - 1045
Docking of sialic acid analogues against influenza A hemagglutinin: a correlational study between experimentally measured and computationally estimated affinities Mohammed Noor Al-qattanMohd Nizam Mordi Original Paper 13 November 2009 Pages: 1047 - 1058
Call for papers: Symposium on “Tautomers and biology,” American Chemical Society National Meeting, Boston, MA, USA, August 2010 Announcement 12 March 2010 Pages: 1059 - 1059