| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Activation energies of selenoxide elimination from Se-substituted selenocysteine
|
Bayse, Craig A.
|
|
2006
|
13 |
1 |
p. 47-53
|
artikel
|
| 2 |
A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors
|
Melagraki, Georgia
|
|
2006
|
13 |
1 |
p. 55-64
|
artikel
|
| 3 |
A theoretical study of some new analogues of the anti-cancer drug camptothecin
|
Jena, Nihar R.
|
|
2006
|
13 |
1 |
p. 267-274
|
artikel
|
| 4 |
A three-dimensional model of the human transglutaminase 1: insights into the understanding of lamellar ichthyosis
|
Boeshans, Karen M.
|
|
2006
|
13 |
1 |
p. 233-246
|
artikel
|
| 5 |
Bayesian data mining of protein domains gives an efficient predictive algorithm and new insight
|
Joshi, Rajani R.
|
|
2006
|
13 |
1 |
p. 275-282
|
artikel
|
| 6 |
CCR5 interactions with the variable 3 loop of gp120
|
Napier, Kelby B.
|
|
2006
|
13 |
1 |
p. 29-41
|
artikel
|
| 7 |
CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine
|
Glossman-Mitnik, Daniel
|
|
2006
|
13 |
1 |
p. 43-46
|
artikel
|
| 8 |
CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents
|
Shagufta,
|
|
2006
|
13 |
1 |
p. 99-109
|
artikel
|
| 9 |
CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents
|
Shagufta,
|
|
|
13 |
1 |
p. 99-109
|
artikel
|
| 10 |
Conformational stability and three-dimensional model of the δ-opioid pharmacophore for the extended antiparallel dimer structure of Met-enkephalin in water
|
Wu, Yng-Ching
|
|
2006
|
13 |
1 |
p. 171-177
|
artikel
|
| 11 |
Density functional study of closed-shell attraction on X(ML)3+(X = O, S, Se; M = Au, Ag, Cu) systems
|
Fang, Hua
|
|
2006
|
13 |
1 |
p. 255-265
|
artikel
|
| 12 |
DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors
|
Wang, Hengliang
|
|
2006
|
13 |
1 |
p. 147-153
|
artikel
|
| 13 |
Influence of different transition metals in phthalocyanines on their interaction energies with volatile organic compounds: an experimental and computational study
|
Fietzek, Christopher
|
|
2006
|
13 |
1 |
p. 11-17
|
artikel
|
| 14 |
Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling
|
Urbelis, Gintaras
|
|
2006
|
13 |
1 |
p. 219-224
|
artikel
|
| 15 |
Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling
|
Urbelis, Gintaras
|
|
|
13 |
1 |
p. 219-224
|
artikel
|
| 16 |
LigPath: a module for predictive calculation of a ligand’s pathway into a receptor-application to the gpH1 - receptor
|
Straßer, Andrea
|
|
2006
|
13 |
1 |
p. 209-218
|
artikel
|
| 17 |
Localized and delocalized perfluorosemibullvalenes
|
Wu, Hai-Shun
|
|
2006
|
13 |
1 |
p. 133-136
|
artikel
|
| 18 |
Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors
|
Rawal, Ravindra K.
|
|
2006
|
13 |
1 |
p. 155-161
|
artikel
|
| 19 |
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
|
Ruangpornvisuti, Vithaya
|
|
2006
|
13 |
1 |
p. 65-77
|
artikel
|
| 20 |
Monte Carlo simulation of intercalated carbon nanotubes
|
Mykhailenko, Oleksiy
|
|
2006
|
13 |
1 |
p. 283-287
|
artikel
|
| 21 |
Novel semi-automated methodology for developing highly predictive QSAR models: application for development of QSAR models for insect repellent amides
|
Bhonsle, Jayendra B.
|
|
2006
|
13 |
1 |
p. 179-208
|
artikel
|
| 22 |
Possible dynamic anchor points in a benzoxazinone derivative–human oxytocin receptor system — a molecular docking and dynamics calculation
|
Jójárt, Balázs
|
|
2006
|
13 |
1 |
p. 1-10
|
artikel
|
| 23 |
Possible dynamic anchor points in a benzoxazinone derivative–human oxytocin receptor system — a molecular docking and dynamics calculation
|
Jójárt, Balázs
|
|
|
13 |
1 |
p. 1-10
|
artikel
|
| 24 |
QSAR study of the enantiomeric excess in asymmetric catalytic reactions with topological indices and an artificial neural network
|
Jiang, Chen
|
|
2006
|
13 |
1 |
p. 91-97
|
artikel
|
| 25 |
Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors
|
Bagchi, Manish C.
|
|
2006
|
13 |
1 |
p. 111-120
|
artikel
|
| 26 |
Quantitative structure–activity relationships for prediction of the toxicity of hydroxylated and quinoid PCB metabolites
|
Niu, Junfeng
|
|
2006
|
13 |
1 |
p. 163-169
|
artikel
|
| 27 |
SOMMER: self-organising maps for education and research
|
Schmuker, Michael
|
|
2006
|
13 |
1 |
p. 225-228
|
artikel
|
| 28 |
Structure-based 3D-QSAR studies on thiazoles as 5-HT3 receptor antagonists
|
Zhu, Li-Ping
|
|
2006
|
13 |
1 |
p. 121-131
|
artikel
|
| 29 |
Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3′-oxime from molecular dynamics simulations
|
Zhang, Bing
|
|
2006
|
13 |
1 |
p. 79-89
|
artikel
|
| 30 |
Theoretical studies of the reduction reaction of the anti-tumor drug FR900482
|
Sapse, Anne-Marie
|
|
2006
|
13 |
1 |
p. 229-232
|
artikel
|
| 31 |
Theoretical study of the intermolecular H-bonding and intermolecular proton transfer between isocytosine tautomeric forms and R,S-lactic acid
|
Delchev, Vassil B.
|
|
2006
|
13 |
1 |
p. 19-28
|
artikel
|
| 32 |
Thrombin inhibitors with novel P1 binding pocket functionality: free energy of binding analysis
|
Mlinsek, Gregor
|
|
2006
|
13 |
1 |
p. 247-254
|
artikel
|
| 33 |
Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins
|
Gupta, Meenal
|
|
2006
|
13 |
1 |
p. 137-145
|
artikel
|
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