Possible dynamic anchor points in a benzoxazinone derivative–human oxytocin receptor system — a molecular docking and dynamics calculation Balázs JójártÁrpád Márki Original Paper 05 May 2006 Pages: 1 - 10
Influence of different transition metals in phthalocyanines on their interaction energies with volatile organic compounds: an experimental and computational study Christopher FietzekHans-Georg Mack Original Paper 09 May 2006 Pages: 11 - 17
Theoretical study of the intermolecular H-bonding and intermolecular proton transfer between isocytosine tautomeric forms and R,S-lactic acid Vassil B. DelchevHans Mikosch Original paper 19 May 2006 Pages: 19 - 28
CCR5 interactions with the variable 3 loop of gp120 Kelby B. NapierZi-xuan WangJohn O. Trent Original paper 24 May 2006 Pages: 29 - 41
CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine Daniel Glossman-Mitnik Original Paper 25 May 2006 Pages: 43 - 46
Activation energies of selenoxide elimination from Se-substituted selenocysteine Craig A. BayseBenjamin D. Allison Original Paper 25 May 2006 Pages: 47 - 53
A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors Georgia MelagrakiAntreas AfantitisOlga Igglessi-Markopoulou Original Paper 24 May 2006 Pages: 55 - 64
Molecular model for host–guest interaction of tetraamino-tert-butylthiacalix[4]arene and tetraamino-tert-butylcalix[4]arene receptors with carboxylate and dicarboxylate guests: an ONIOM study Vithaya RuangpornvisutiBanchob Wanno Original Paper 01 June 2006 Pages: 65 - 77
Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3′-oxime from molecular dynamics simulations Bing ZhangVincent B. C. TanShulin Zhuang Original Paper 13 June 2006 Pages: 79 - 89
QSAR study of the enantiomeric excess in asymmetric catalytic reactions with topological indices and an artificial neural network Chen JiangDaliang LiTianpa You Original Article 15 June 2006 Pages: 91 - 97
CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents ShaguftaAshutosh KumarMohammad Imran Siddiqi Original Paper 21 June 2006 Pages: 99 - 109
Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors Manish C. BagchiDenise MillsSubhash C. Basak Original Paper 24 August 2006 Pages: 111 - 120
Structure-based 3D-QSAR studies on thiazoles as 5-HT3 receptor antagonists Li-Ping ZhuDe-Yong YeYun Tang Original Paper 05 September 2006 Pages: 121 - 131
Localized and delocalized perfluorosemibullvalenes Hai-Shun WuJianfeng JiaHaijun Jiao Original Paper 05 September 2006 Pages: 133 - 136
Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins Meenal GuptaAnil Kumar Madan Original Paper 07 September 2006 Pages: 137 - 145
DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors Hengliang WangXueye WangAihong Liu Original Paper 07 September 2006 Pages: 147 - 153
Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors Ravindra K. RawalAshutosh KumarSetu B. Katti Original Paper 13 September 2006 Pages: 155 - 161
Quantitative structure–activity relationships for prediction of the toxicity of hydroxylated and quinoid PCB metabolites Junfeng NiuXingxing LongShuqiong Shi Original paper 13 September 2006 Pages: 163 - 169
Conformational stability and three-dimensional model of the δ-opioid pharmacophore for the extended antiparallel dimer structure of Met-enkephalin in water Yng-Ching WuJin-Yuan HsiehChi-Chuan Hwang Original Paper 14 September 2006 Pages: 171 - 177
Novel semi-automated methodology for developing highly predictive QSAR models: application for development of QSAR models for insect repellent amides Jayendra B. BhonsleApurba K. BhattacharjeeRaj K. Gupta Original Paper 20 September 2006 Pages: 179 - 208
LigPath: a module for predictive calculation of a ligand’s pathway into a receptor-application to the gpH1 - receptor Andrea StraßerHans-Joachim Wittmann Original paper 20 September 2006 Pages: 209 - 218
Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling Gintaras UrbelisInga SusviloSigitas Tumkevicius Original paper 20 September 2006 Pages: 219 - 224
SOMMER: self-organising maps for education and research Michael SchmukerFlorian SchwarteGisbert Schneider Original Paper 22 September 2006 Pages: 225 - 228
Theoretical studies of the reduction reaction of the anti-tumor drug FR900482 Anne-Marie SapseDuli C. Jain Original Paper 23 September 2006 Pages: 229 - 232
A three-dimensional model of the human transglutaminase 1: insights into the understanding of lamellar ichthyosis Karen M. BoeshansTimothy C. MueserBijan Ahvazi Original Paper 23 September 2006 Pages: 233 - 246
Thrombin inhibitors with novel P1 binding pocket functionality: free energy of binding analysis Gregor MlinsekMarko OblakTom Solmajer Original Paper 30 September 2006 Pages: 247 - 254
Density functional study of closed-shell attraction on X(ML)3 +(X = O, S, Se; M = Au, Ag, Cu) systems Hua FangShu-Guang Wang Original paper 30 September 2006 Pages: 255 - 265
A theoretical study of some new analogues of the anti-cancer drug camptothecin Nihar R. JenaPhool C. Mishra Original Paper 06 October 2006 Pages: 267 - 274
Bayesian data mining of protein domains gives an efficient predictive algorithm and new insight Rajani R. JoshiVivekanand V. Samant Original Paper 07 October 2006 Pages: 275 - 282
Monte Carlo simulation of intercalated carbon nanotubes Oleksiy MykhailenkoDenis MatsuiPeter Scharff Original Paper 11 October 2006 Pages: 283 - 287