| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A B3LYP and MP2 theoretical investigation into host-guest interaction between calix[4]arene and Li+ or Na+
|
Cao, Duan-lin
|
|
2009
|
16 |
3 |
p. 589-598
|
artikel
|
| 2 |
Anticancer activity of nucleoside analogues: A density functional theory based QSAR study
|
Sarmah, Pubalee
|
|
2009
|
16 |
3 |
p. 411-418
|
artikel
|
| 3 |
Combined DFT and NBO study on the electronic basis of Si···N-β-donor bond
|
Yin, Bing
|
|
2009
|
16 |
3 |
p. 437-446
|
artikel
|
| 4 |
Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase
|
Levandovskiy, Igor A.
|
|
2009
|
16 |
3 |
p. 513-522
|
artikel
|
| 5 |
Docking studies on a refined human β2 adrenoceptor model yield theoretical affinity values in function with experimental values for R-ligands, but not for S-antagonists
|
Soriano-Ursúa, Marvin A.
|
|
2009
|
16 |
3 |
p. 401-409
|
artikel
|
| 6 |
Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one
|
Tanak, Hasan
|
|
2009
|
16 |
3 |
p. 447-457
|
artikel
|
| 7 |
Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol
|
Tanak, Hasan
|
|
2009
|
16 |
3 |
p. 577-587
|
artikel
|
| 8 |
Homology modeling and atomic level binding study of Leishmania MAPK with inhibitors
|
Awale, Mahendra
|
|
2009
|
16 |
3 |
p. 475-488
|
artikel
|
| 9 |
Influence of $$ {\text{NH - }}{{\text{S}}^\gamma } $$ bonding interactions on the structure and dynamics of metallothioneins
|
Romero-Isart, Núria
|
|
2009
|
16 |
3 |
p. 387-394
|
artikel
|
| 10 |
Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: Free energy calculation and molecular dynamic simulation
|
Chen, Jianzhong
|
|
2009
|
16 |
3 |
p. 459-468
|
artikel
|
| 11 |
McVol - A program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm
|
Till, Mirco S.
|
|
2009
|
16 |
3 |
p. 419-429
|
artikel
|
| 12 |
Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol
|
Huo, Chun-Fang
|
|
2009
|
16 |
3 |
p. 431-436
|
artikel
|
| 13 |
Molecular dynamics studies of a hexameric purine nucleoside phosphorylase
|
Zanchi, Fernando Berton
|
|
2009
|
16 |
3 |
p. 543-550
|
artikel
|
| 14 |
Molecular interactions between mitochondrial membrane proteins and the C-terminal domain of PB1-F2: an in silico approach
|
Danishuddin, Mohd
|
|
2009
|
16 |
3 |
p. 535-541
|
artikel
|
| 15 |
Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers
|
Heera, Thekinneydath Rajan
|
|
2009
|
16 |
3 |
p. 523-533
|
artikel
|
| 16 |
Neighboring group stabilization by σ-holes
|
O’Hair, Richard A. J.
|
|
2009
|
16 |
3 |
p. 559-565
|
artikel
|
| 17 |
Phosphane-stabilized gold clusters: investigation of the stability of [Au13(PMe2Ph)10Cl2]3+
|
Li, Jia
|
|
2009
|
16 |
3 |
p. 505-512
|
artikel
|
| 18 |
Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers
|
Baker, Christopher M.
|
|
2009
|
16 |
3 |
p. 567-576
|
artikel
|
| 19 |
Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins
|
Kubas, Adam
|
|
2009
|
16 |
3 |
p. 395-400
|
artikel
|
| 20 |
Simulation of structural and functional properties of mevalonate diphosphate decarboxylase (MVD)
|
Weerasinghe, Samantha
|
|
2009
|
16 |
3 |
p. 489-498
|
artikel
|
| 21 |
Theoretical investigation of CdSe clusters: influence of solvent and ligand on nanocrystals
|
Xu, Shuhong
|
|
2009
|
16 |
3 |
p. 469-473
|
artikel
|
| 22 |
Theoretical studies on metal porphyrin halides: geometrical parameters and nonlinear optical responses
|
Asghari-Khiavi, Mehdi
|
|
2009
|
16 |
3 |
p. 499-503
|
artikel
|
| 23 |
The tri–μ–hydrido–bis[(η5–C5Me5)aluminum(III)] theoretical study, the assets of sandwiched M2H3 (M of 13th group elements) stability
|
Guermoune, Abdeladim
|
|
2009
|
16 |
3 |
p. 551-557
|
artikel
|
| 24 |
Trm13p, the tRNA:Xm4 modification enzyme from Saccharomyces cerevisiae is a member of the Rossmann-fold MTase superfamily: prediction of structure and active site
|
Tkaczuk, Karolina L.
|
|
2009
|
16 |
3 |
p. 599-606
|
artikel
|
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