Homology modeling of Mycobacterium tuberculosis 2C-methyl-d-erythritol-4-phosphate cytidylyltransferase, the third enzyme in the MEP pathway for isoprenoid biosynthesis Cristian Obiol-PardoAlex CorderoSantiago Imperial Original Paper 15 November 2009 Pages: 1061 - 1073
Theoretical insights into the trends in molecular properties of HCY, HSiY and HGeY molecules where Y = N, P, As Fariba NazariNarjes Ansari Original Paper 19 November 2009 Pages: 1075 - 1084
Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation Benoît MinisiniSylvain ChavandFrançois Tsobnang Original Paper 19 November 2009 Pages: 1085 - 1092
Are density functional theory predictions of the Raman spectra accurate enough to distinguish conformational transitions during amyloid formation? Workalemahu Mikre BerhanuIvan A. MikhailovArtëm E. Masunov Original Paper 20 November 2009 Pages: 1093 - 1101
Generation of soluble oligomeric β-amyloid species via copper catalyzed oxidation with implications for Alzheimer’s disease: A DFT study Fredrik HaeffnerKevin J. BarnhamTore Brinck Original Paper 20 November 2009 Pages: 1103 - 1108
AM1* parameters for manganese and iron Hakan KayiTimothy Clark Original Paper 24 November 2009 Pages: 1109 - 1126
Molecular modeling of dissociative and non-dissociative chemisorption of nitrosamine on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes Vithaya Ruangpornvisuti Original Paper 26 November 2009 Pages: 1127 - 1138
Theoretical studies on pyrimidine substituent derivatives as dual inhibitors of AP-1 and NF-κB Li QianSi-Yan LiaoKang-Cheng Zheng Original Paper 27 November 2009 Pages: 1139 - 1150
Histamine (re)uptake by astrocytes: an experimental and computational study Katja Perdan-PirkmajerJanez MavriMojca Kržan Original Paper 15 December 2009 Pages: 1151 - 1158
Mechanism of CDK5 activation revealed by steered molecular dynamics simulations and energy calculations Bing ZhangZhou Cheng SuVincent B. C. Tan Original Paper 15 December 2009 Pages: 1159 - 1168
Molecular docking and 3D-QSAR studies on triazolinone and pyridazinone, non-nucleoside inhibitor of HIV-1 reverse transcriptase Sree Kanth SivanVijjulatha Manga Original Paper 15 December 2009 Pages: 1169 - 1178