Continuous metadynamics in essential coordinates as a tool for free energy modelling of conformational changes Vojtěch SpiwokBlanka KrálováIgor Tvaroška Original Paper 17 July 2008 Pages: 995 - 1002
Electronic analysis of vanadium and iron complexes containing distorted aromatic rings Irineo Pedro ZaragozaRoberto SalcedoLuis Enrique Sansores Original Paper 19 July 2008 Pages: 1003 - 1008
Data mining using template-based molecular docking on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1RT inhibitors Nitin S. SapreSwagata GuptaNeelima Sapre Original Paper 19 July 2008 Pages: 1009 - 1021
Characterization of a candidate multi-pole molecular switch using computational techniques Davood FarmanzadehHassan Sabzyan Original Paper 22 July 2008 Pages: 1023 - 1033
Molecular modeling of nitrosamines adsorbed on H-ZSM-5 zeolite: An ONIOM study Anawat PinisakulChinapong KritayakornupongVithaya Ruangpornvisuti Original Paper 22 July 2008 Pages: 1035 - 1041
Rotational model for nematic phase stability of fluorinated phenylbicyclohexane liquid crystals Heng MaZhen-xin LiYu-fang Liu Original Paper 23 July 2008 Pages: 1043 - 1052
Modeling the spontaneous initiation of the polymerization of methyl methacrylate Cuili ZhangXueye WangXinyu Peng Original Paper 22 July 2008 Pages: 1053 - 1064
DFT-based theoretical QSPR models of Q-e parameters for the prediction of reactivity in free-radical copolymerizations Xinliang YuWanqiang LiuXueye Wang Original Paper 24 July 2008 Pages: 1065 - 1070
Pharmacophore search for anti-fertility and estrogenic potencies of estrogen analogs Sk. Mahasin AlamRia PalAchintya Saha Original Paper 29 July 2008 Pages: 1071 - 1082
ONIOM DFT/PM3 calculation on the interaction between STI-571 and abelson tyrosine kinase Yuan-Zhen XiongPei-Yu Chen Original Paper 29 July 2008 Pages: 1083 - 1086
Molecular modeling study on chemically diverse series of cyclooxygenase-2 selective inhibitors: generation of predictive pharmacophore model using Catalyst Madhu ChopraRuby GuptaDaman Saluja Original Paper 30 July 2008 Pages: 1087 - 1099
Exploring CYP1A1 as anticancer target: homology modeling and in silico inhibitor design Abhay T. SangamwarLeena B. LabhsetwarSharad v. Kuberkar Original Paper 30 July 2008 Pages: 1101 - 1109