Docking and 3D QSAR study of thiourea analogs as potent inhibitors of influenza virus neuraminidase Jiaying SunShaoxi CaiYuanqiang Wang Original Paper 07 March 2010 Pages: 1809 - 1818
Mesoscale simulation on patterned nanotube model for amphiphilic block copolymer Shou-Hong YangYuen-Kit ChengShi-Ling Yuan Original Paper 09 March 2010 Pages: 1819 - 1824
The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT Jorge Ignacio MartínezJosé Luis MoncadaJosé Miguel Larenas Original Paper 10 March 2010 Pages: 1825 - 1832
Using protein-ligand docking to assess the chemical tractability of inhibiting a protein target Richard A. Ward Original Paper 11 March 2010 Pages: 1833 - 1843
How to predict diffusion of medium-sized molecules in polymer matrices. From atomistic to coarse grain simulations Alfonso GautieriSimone VesentiniAlberto Redaelli Original Paper 12 March 2010 Pages: 1845 - 1851
Effect of piratoxin II and acutohaemolysin phospholipase (PLA2) proteins on myristic fatty acid—An ONIOM and DFT study Angamuthu AbiramPonmalai Kolandaivel Original Paper 12 March 2010 Pages: 1853 - 1865
Pharmacophore modeling of human adenosine receptor A2A antagonists Zhejun XuFeixiong ChengYun Tang Original Paper 12 March 2010 Pages: 1867 - 1876
Computational study of the intramolecular proton transfer reactions of 3-hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one) and its dimers Dilara Özbakir IsinNihat Karakus Original Paper 16 March 2010 Pages: 1877 - 1882
Modeling the three-dimensional structures of an unbound single-chain variable fragment (scFv) and its hypothetical complex with a Corynespora cassiicola toxin, cassiicolin Adeel MalikAhmad FirozShandar Ahmad Original Paper 16 March 2010 Pages: 1883 - 1893
Theoretical study of Z isomers of A-type dimeric proanthocyanidins substituted with R=H, OH and OCH3: stability and reactivity properties Erika N. BentzAlicia H. JubertRosana M. Lobayan Original Paper 17 March 2010 Pages: 1895 - 1909
Theoretical studies on reaction mechanism of H2 with COS Riguang ZhangLixia LingBaojun Wang Original Paper 17 March 2010 Pages: 1911 - 1917
Modeling the binding modes of stilbene analogs to cyclooxygenase-2: a molecular docking study Souhila Bouaziz-TerrachetAmel Toumi-MaoucheSafia Taïri-Kellou Original Paper 17 March 2010 Pages: 1919 - 1929
Theoretical studies on identity SN2 reactions of lithium halide and methyl halide: A microhydration model Shiyuan ZhengYan XiongJinyue Wang Original Paper 20 March 2010 Pages: 1931 - 1937
