| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of CYP3A4 mediated drug interaction profiles for anti-HIV drugs
|
Mannu, Jayakanthan
|
|
2010
|
17 |
8 |
p. 1847-1854
|
artikel
|
| 2 |
All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters
|
Kuang, Xiang-jun
|
|
2010
|
17 |
8 |
p. 2005-2016
|
artikel
|
| 3 |
A new approach for aromaticity criterion based on electrostatic field gradient
|
Heydar Pakiari, Ali
|
|
2010
|
17 |
8 |
p. 2017-2027
|
artikel
|
| 4 |
Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models
|
Safonov, Andrey A.
|
|
2010
|
17 |
8 |
p. 1855-1862
|
artikel
|
| 5 |
Computational study of the Na+/H+ antiporter from Vibrio parahaemolyticus
|
Ganoth, Assaf
|
|
2010
|
17 |
8 |
p. 1877-1890
|
artikel
|
| 6 |
Computational synthesis of hydrogenated fullerenes from C60 to C60H60
|
Sheka, Elena F.
|
|
2010
|
17 |
8 |
p. 1973-1984
|
artikel
|
| 7 |
Cooperative effect of water molecules in the self-catalyzed neutral hydrolysis of isocyanic acid: a comprehensive theoretical study
|
Wei, Xi-Guang
|
|
2010
|
17 |
8 |
p. 2069-2082
|
artikel
|
| 8 |
Effect of the SH3-SH2 domain linker sequence on the structure of Hck kinase
|
Meiselbach, Heike
|
|
2010
|
17 |
8 |
p. 1927-1934
|
artikel
|
| 9 |
Electronic structure study using density functional theory in organic dendrimers
|
Gutiérrez-Pérez, Rocio-Margarita
|
|
2010
|
17 |
8 |
p. 1963-1972
|
artikel
|
| 10 |
Exploration of the binding of proton pump inhibitors to human P450 2C9 based on docking and molecular dynamics simulation
|
Shi, Rongwei
|
|
2010
|
17 |
8 |
p. 1941-1951
|
artikel
|
| 11 |
Exploring a coarse-grained distributive strategy for finite-difference Poisson–Boltzmann calculations
|
Hsieh, Meng-Juei
|
|
2010
|
17 |
8 |
p. 1985-1996
|
artikel
|
| 12 |
Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets
|
Buczek, Aneta
|
|
2010
|
17 |
8 |
p. 2029-2040
|
artikel
|
| 13 |
FTIR, Raman, and UV-Vis spectroscopic and DFT investigations of the structure of iron–lead–tellurate glasses
|
Rada, Simona
|
|
2010
|
17 |
8 |
p. 2103-2111
|
artikel
|
| 14 |
Geometries of stacking interactions between phenanthroline ligands in crystal structures of square-planar metal complexes
|
Janjić, Goran V.
|
|
2010
|
17 |
8 |
p. 2083-2092
|
artikel
|
| 15 |
Identification of novel 5-hydroxy-1H-indole-3-carboxylates with anti-HBV activities based on 3D QSAR studies
|
Chai, Hui-fang
|
|
2010
|
17 |
8 |
p. 1831-1840
|
artikel
|
| 16 |
Insights into scFv:drug binding using the molecular dynamics simulation and free energy calculation
|
Hu, Guodong
|
|
2010
|
17 |
8 |
p. 1919-1926
|
artikel
|
| 17 |
Integrating molecular docking, DFT and CoMFA/CoMSIA approaches for a series of naphthoquinone fused cyclic α-aminophosphonates that act as novel topoisomerase II inhibitors
|
Ma, Yi
|
|
2010
|
17 |
8 |
p. 1899-1909
|
artikel
|
| 18 |
Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+ cation for phosphoryl ligands
|
Costa, Leonardo Moreira da
|
|
2010
|
17 |
8 |
p. 2061-2067
|
artikel
|
| 19 |
Lignin-derived oak phenolics: a theoretical examination of additional potential health benefits of red wine
|
Setzer, William N.
|
|
2010
|
17 |
8 |
p. 1841-1845
|
artikel
|
| 20 |
Molecular modeling study of intercalation complexes of tricyclic carboxamides with d(CCGGCGCCGG)2 and d(CGCGAATTCGCG)2
|
Varvaresou, Athanasia
|
|
2010
|
17 |
8 |
p. 2041-2050
|
artikel
|
| 21 |
New insight into the formation mechanism of imidazolium-based halide salts
|
Zhu, Xueying
|
|
2010
|
17 |
8 |
p. 2099-2102
|
artikel
|
| 22 |
Nucleotide docking: prediction of reactant state complexes for ribonuclease enzymes
|
Elsässer, Brigitta
|
|
2010
|
17 |
8 |
p. 1953-1962
|
artikel
|
| 23 |
Prediction of a new class of RNA recognition motif
|
Cerdà-Costa, Núria
|
|
2010
|
17 |
8 |
p. 1863-1875
|
artikel
|
| 24 |
Probing solvation decay length in order to characterize hydrophobicity-induced bead–bead attractive interactions in polymer chains
|
Das, Siddhartha
|
|
2010
|
17 |
8 |
p. 1911-1918
|
artikel
|
| 25 |
Structural studies of biologically active glycosylated polyamidoamine (PAMAM) dendrimers
|
Barata, Teresa Silva
|
|
2010
|
17 |
8 |
p. 2051-2060
|
artikel
|
| 26 |
Theoretical investigations of the H···π and X (X = F, Cl, Br, I)···π complexes between hypohalous acids and benzene
|
Zhao, Qiang
|
|
2010
|
17 |
8 |
p. 1935-1939
|
artikel
|
| 27 |
Theoretical study of the electronic properties of fluorographene
|
Contreras, Cristina Nava
|
|
2010
|
17 |
8 |
p. 2093-2097
|
artikel
|
| 28 |
Theoretical study on the interactions between methanol and imidazolium-based ionic liquids
|
Zhu, Xueying
|
|
2010
|
17 |
8 |
p. 1997-2004
|
artikel
|
| 29 |
Three-dimensional quantitative structure-activity relationships of pyrrolopyridinone as cell division cycle kinase inhibitors by CoMFA and CoMSIA
|
Zheng, Junxia
|
|
2011
|
17 |
8 |
p. 2113-2130
|
artikel
|
| 30 |
Time-dependent density functional theory study of the excited-state dihydrogen bonding: clusters of 2-pyridone with diethylmethylsilane and triethylgermanium
|
Wei, Ning-Ning
|
|
2010
|
17 |
8 |
p. 1891-1897
|
artikel
|
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