3D-QSAR studies on caspase-mediated apoptosis activity of phenolic analogues Yuanqiang WangHeng ZhangZhihua Lin Original Paper 21 March 2010 Pages: 1 - 8
Anthranilate derivatives as TACE inhibitors: Docking based CoMFA and CoMSIA analyses Malkeet Singh BahiaShravan Kumar GundaOm Silakari Original Paper 28 March 2010 Pages: 9 - 19
A computational study of the mechanism of the unimolecular elimination of α,β-unsaturated aldehydes in the gas phase Valentina ErastovaJesús Rodríguez-OteroÁngeles Peña-Gallego Original Paper 29 March 2010 Pages: 21 - 26
A leucine-rich repeat assembly approach for homology modeling of the human TLR5-10 and mouse TLR11-13 ectodomains Tiandi WeiJing GongRobert W. Stark Original Paper 30 March 2010 Pages: 27 - 36
Structure and dynamics of human vimentin intermediate filament dimer and tetramer in explicit and implicit solvent models Zhao QinMarkus J. Buehler Original Paper 01 April 2010 Pages: 37 - 48
Molecular modeling of 4-methylphthalonitrile for dye sensitized solar cells using quantum chemical calculations Palanivel SenthilkumarPonnusamy Munusamy Anbarasan Original Paper 02 April 2010 Pages: 49 - 58
Urocanic acid as an efficient hydroxyl radical scavenger: a quantum theoretical study Saumya TiwariPhool Chand Mishra Original Paper 02 April 2010 Pages: 59 - 72
Atomistic modeling of apatite-collagen composites from molecular dynamics simulations extended to hyperspace Patrick DuchsteinDirk Zahn Original Paper 06 April 2010 Pages: 73 - 79
Electropolymerization of 3′,4′-disubstituted 2,2′:5′,2″-terthiophene derivatives. A theoretical and photovoltaic characterization Jorge H. VélezSoledad Gutiérrez-OlivaGastón A. East Original Paper 08 April 2010 Pages: 81 - 88
Carbon doped boron phosphide nanotubes: A computational study Mahmoud Mirzaei Original Paper 09 April 2010 Pages: 89 - 96
Computational characterization of how the VX nerve agent binds human serum paraoxonase 1 Steven Z. FairchildMatthew W. PetersonWenling E. Chang Original Paper 09 April 2010 Pages: 97 - 109
Equivalent potential of water for the electronic structure of glycine Min PengHaoping Zheng Original Paper 10 April 2010 Pages: 111 - 124
Hydroxyl group as a substituent with varying electronic properties: Effect of strength of H-bonding on charge density changes in Ph–OH…F− complexes Halina SzatyłowiczTadeusz Marek KrygowskiAneta Jezierska-Mazzarello Original Paper 11 April 2010 Pages: 125 - 131
Binding Selectivity of RecA to a single stranded DNA, a computational approach Claudio CarraFrancis A. Cucinotta Original Paper 13 April 2010 Pages: 133 - 150
Ligand-based and structure-based approaches in identifying ideal pharmacophore against c-Jun N-terminal kinase-3 B. V. S. Suneel KumarRohith KotlaJagarlapudi A. R. P. Sarma Original Paper 15 April 2010 Pages: 151 - 163
Experimental and theoretical investigations on the structure-properties interrelationship of the gadolinium-vanadate-germanate glasses Simona RadaRamona ChelceaEugen Culea Original Paper 19 April 2010 Pages: 165 - 171
Optimal molecular structures of prion AGAAAAGA amyloid fibrils formatted by simulated annealing Jiapu Zhang Original Paper 22 April 2010 Pages: 173 - 179
Conformational analysis of piperazine and piperidine analogs of GBR 12909: stochastic approach to evaluating the effects of force fields and solvent Deepangi PanditWilliam RoosmaCarol A. Venanzi Original Paper 23 April 2010 Pages: 181 - 200
Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields Paolo ToscoThomas Balle Software Report 11 April 2010 Pages: 201 - 208