| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C60) molecule
|
Zaragoza, Irineo Pedro
|
|
2010
|
17 |
5 |
p. 1035-1040
|
artikel
|
| 2 |
Aqueous solubility of a simple (single-carbon) organic molecule as a function of its size & dipole moment
|
Al-Malah, Kamal I.
|
|
2010
|
17 |
5 |
p. 1029-1034
|
artikel
|
| 3 |
ATP and its N6-substituted analogues: parameterization, molecular dynamics simulation and conformational analysis
|
Gruszczyński, Paweł
|
|
2010
|
17 |
5 |
p. 1081-1090
|
artikel
|
| 4 |
A tricotage-like failure of nanographene
|
Sheka, Elena F.
|
|
2010
|
17 |
5 |
p. 1121-1131
|
artikel
|
| 5 |
Can the positive aromatic ring be as π-electron donor in π-halogen bond? A MP2 theoretical investigation on the unusual π-halogen bond interaction between three-membered ring $$ \left( {\hbox{BNN}} \right)_3^{+} $$ and X1X2 (X1, X2 = F, Cl, Br)
|
Qi, Hai-tao
|
|
2010
|
17 |
5 |
p. 929-937
|
artikel
|
| 6 |
Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes
|
Payán-Gómez, Sergio A.
|
|
2010
|
17 |
5 |
p. 979-985
|
artikel
|
| 7 |
DFT modeling on the suitable crown ether architecture for complexation with Cs+ and Sr2+ metal ions
|
Boda, Anil
|
|
2010
|
17 |
5 |
p. 1091-1108
|
artikel
|
| 8 |
Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors
|
Ul Haq, Zaheer
|
|
2010
|
17 |
5 |
p. 1149-1161
|
artikel
|
| 9 |
3D-QSAR and molecular docking studies of azaindole derivatives as Aurora B kinase inhibitors
|
Lan, Ping
|
|
2010
|
17 |
5 |
p. 1191-1205
|
artikel
|
| 10 |
Electronic and molecular structure of M-DNA fragments
|
Rubin, Yury V.
|
|
2010
|
17 |
5 |
p. 997-1006
|
artikel
|
| 11 |
Erratum to: A UB3LYP and UMP2 theoretical investigation on unusual cation-π interaction between the triplet state HB=BH $$ \left( {{}^3\Sigma_g^{-} } \right) $$ and H+, Li+, Na+, Be2+ or Mg2+
|
Ren, Fu-de
|
|
2010
|
17 |
5 |
p. 1223-1226
|
artikel
|
| 12 |
Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroids
|
Jiang, Lizhi
|
|
2010
|
17 |
5 |
p. 1041-1049
|
artikel
|
| 13 |
Exploring the structure of opioid receptors with homology modeling based on single and multiple templates and subsequent docking: A comparative study
|
Bera, Indrani
|
|
2010
|
17 |
5 |
p. 1207-1221
|
artikel
|
| 14 |
First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide
|
Hernández Rosas, J. J.
|
|
2010
|
17 |
5 |
p. 1133-1139
|
artikel
|
| 15 |
Homology model and potential virus-capsid binding site of a putative HEV receptor Grp78
|
Yu, Hai
|
|
2010
|
17 |
5 |
p. 987-995
|
artikel
|
| 16 |
Homology model and potential virus-capsid binding site of a putative HEV receptor Grp78
|
Yu, Hai
|
|
|
17 |
5 |
p. 987-995
|
artikel
|
| 17 |
Identification of hotspot regions of MurB oxidoreductase enzyme using homology modeling, molecular dynamics and molecular docking techniques
|
Kumar, Vivek
|
|
2010
|
17 |
5 |
p. 939-953
|
artikel
|
| 18 |
Modeling the adsorptive selectivity of carbon nanotubes for effective separation of CO2/N2 mixtures
|
Razavi, Seyedeh Saleheh
|
|
2010
|
17 |
5 |
p. 1163-1172
|
artikel
|
| 19 |
Molecular dynamics simulation of drug uptake by polymer
|
Subashini, M.
|
|
2010
|
17 |
5 |
p. 1141-1147
|
artikel
|
| 20 |
Molecular dynamics simulations of the minor ampullate spidroin modular amino acid sequence from Parawixia bistriatra: insights into silk tertiary structure and fibre formation
|
Murad, André M.
|
|
2010
|
17 |
5 |
p. 1183-1189
|
artikel
|
| 21 |
Molecular modeling and dynamics simulation of a histidine-tagged cytochrome b5
|
Lin, Ying-Wu
|
|
2010
|
17 |
5 |
p. 971-978
|
artikel
|
| 22 |
Molecular modeling and QSAR studies of a set of indole and benzimidazole derivatives as H4 receptor antagonists
|
Fernandes, João Paulo S.
|
|
2010
|
17 |
5 |
p. 921-928
|
artikel
|
| 23 |
Nitrosation of malononitrile by HONO, ClNO and N2O3: A theoretical study
|
Yang, Kun
|
|
2010
|
17 |
5 |
p. 1017-1027
|
artikel
|
| 24 |
Nucleation and mobility model of Agn clusters adsorbed on perfect and oxygen vacancy MgO surfaces
|
Liu, Yongfei
|
|
2010
|
17 |
5 |
p. 1061-1068
|
artikel
|
| 25 |
Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers
|
Rode, Joanna E.
|
|
2010
|
17 |
5 |
p. 961-970
|
artikel
|
| 26 |
Search for structures, potential energy surfaces, and stabilities of planar BnP(n = 1 ∼ 7)
|
Shi, Rongwei
|
|
2010
|
17 |
5 |
p. 1007-1016
|
artikel
|
| 27 |
Structural change from doping the gold cluster
|
Tang, Yiji
|
|
2010
|
17 |
5 |
p. 955-959
|
artikel
|
| 28 |
Structure-based in-silico rational design of a selective peptide inhibitor for thymidine monophosphate kinase of mycobacterium tuberculosis
|
Kumar, Manoj
|
|
2010
|
17 |
5 |
p. 1173-1182
|
artikel
|
| 29 |
Structures of Au/Pt bimetallic clusters: homogeneous or segregated?
|
Wang, Fang
|
|
2010
|
17 |
5 |
p. 1069-1073
|
artikel
|
| 30 |
Study of interactions between Mycobacterium tuberculosis proteins: SigK and anti-SigK
|
Malkhed, Vasavi
|
|
2010
|
17 |
5 |
p. 1109-1119
|
artikel
|
| 31 |
Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis
|
Herrera, Barbara
|
|
2010
|
17 |
5 |
p. 1051-1060
|
artikel
|
| 32 |
Theoretical investigation of ZnO and its doping clusters
|
Wang, Chunlei
|
|
2010
|
17 |
5 |
p. 1075-1080
|
artikel
|
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