| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study of one- and two-photon absorption properties of pyrene and perylene diimide derivatives
|
Liu, Xiao-Ting
|
|
2010
|
17 |
6 |
p. 1413-1425
|
artikel
|
| 2 |
A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?
|
Josa, Daniela
|
|
2010
|
17 |
6 |
p. 1267-1272
|
artikel
|
| 3 |
A PM6 study of Rhodopseudomonas Acidophila light harvesting center II B800 bacteriochlorophylls in representative protein environment
|
Türeli, Sina
|
|
2010
|
17 |
6 |
p. 1273-1281
|
artikel
|
| 4 |
Arginine interactions with anatase TiO2 (100) surface and the perturbation of 49Ti NMR chemical shifts – a DFT investigation: relevance to Renu-Seeram bio solar cell
|
Koch, Rainer
|
|
2010
|
17 |
6 |
p. 1467-1472
|
artikel
|
| 5 |
Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach
|
Karabıyık, Hasan
|
|
2010
|
17 |
6 |
p. 1295-1309
|
artikel
|
| 6 |
Aromaticity in cyanuric acid
|
Pérez-Manríquez, Liliana
|
|
2010
|
17 |
6 |
p. 1311-1315
|
artikel
|
| 7 |
Aromaticity in cyanuric acid
|
Pérez-Manríquez, Liliana
|
|
|
17 |
6 |
p. 1311-1315
|
artikel
|
| 8 |
Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems
|
Guseinov, Israfil I.
|
|
2010
|
17 |
6 |
p. 1517-1524
|
artikel
|
| 9 |
Comparative analysis of receptor binding by chicken and human interleukin-1β
|
Cheng, Chao-Sheng
|
|
2010
|
17 |
6 |
p. 1283-1294
|
artikel
|
| 10 |
Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer’s disease
|
Araújo, Jocley Queiroz
|
|
2010
|
17 |
6 |
p. 1401-1412
|
artikel
|
| 11 |
Electronic structure and conformational properties of 1H-indole-3-acetic acid
|
Pérez Schmit, María C.
|
|
2010
|
17 |
6 |
p. 1227-1239
|
artikel
|
| 12 |
Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors
|
Nascimento, Érica Cristina Moreno
|
|
2010
|
17 |
6 |
p. 1371-1379
|
artikel
|
| 13 |
Erratum to: Structure and dynamics of the influenza A M2 Channel: a comparison of three structures
|
Leonov, Hadas
|
|
2010
|
17 |
6 |
p. 1529
|
artikel
|
| 14 |
Experimental and computational studies indicate the mutation of Glu12 to increase the thermostability of oligomeric protease from Pyrococcus horikoshii
|
Zhan, Dongling
|
|
2010
|
17 |
6 |
p. 1241-1249
|
artikel
|
| 15 |
How many hydrogen-bonded α-turns are possible?
|
Schreiber, Anette
|
|
2010
|
17 |
6 |
p. 1393-1400
|
artikel
|
| 16 |
Hybridization-displaced charges for amino-acids: a new model using two point charges per atom along with bond-center charges
|
Agnihotri, Neha
|
|
2010
|
17 |
6 |
p. 1435-1444
|
artikel
|
| 17 |
Identification of ligand binding site on RXRγ using molecular docking and dynamics methods
|
Zhao, Peng
|
|
2010
|
17 |
6 |
p. 1259-1265
|
artikel
|
| 18 |
Integrating computational and mixture-based screening of combinatorial libraries
|
Yongye, Austin B.
|
|
2010
|
17 |
6 |
p. 1473-1482
|
artikel
|
| 19 |
Kinetically stable high-energy isomers of C14H12 and C12H10N2 derived from cis-stilbene and cis-azobenzene
|
Baker, Jon
|
|
2010
|
17 |
6 |
p. 1335-1342
|
artikel
|
| 20 |
Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol
|
Rvovic, Marina D.
|
|
2010
|
17 |
6 |
p. 1251-1257
|
artikel
|
| 21 |
Molecular dynamics study of solvation effect on diffusivity changes of DNA fragments
|
Doi, Kentaro
|
|
2010
|
17 |
6 |
p. 1457-1465
|
artikel
|
| 22 |
On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water
|
Hochrein, Oliver
|
|
2010
|
17 |
6 |
p. 1525-1528
|
artikel
|
| 23 |
Preference for bridging versus terminal ligands in magnesium dimers
|
Lioe, Hadi
|
|
2010
|
17 |
6 |
p. 1325-1334
|
artikel
|
| 24 |
Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening
|
Zhang, Qingye
|
|
2010
|
17 |
6 |
p. 1483-1492
|
artikel
|
| 25 |
Sigma- and pi- electron structure of aza-azoles
|
Krygowski, Tadeusz M.
|
|
2010
|
17 |
6 |
p. 1427-1433
|
artikel
|
| 26 |
Simulation on the structure of pig liver esterase
|
Hasenpusch, Daniel
|
|
2010
|
17 |
6 |
p. 1493-1506
|
artikel
|
| 27 |
Singular value decomposition analysis of the torsional angles of dopamine reuptake inhibitor GBR 12909 analogs: effect of force field and charges
|
Pandit, Deepangi
|
|
2010
|
17 |
6 |
p. 1343-1351
|
artikel
|
| 28 |
Structural analysis of natural killer cell receptor protein 1 (NKR-P1) extracellular domains suggests a conserved long loop region involved in ligand specificity
|
Sovová, Žofie
|
|
2010
|
17 |
6 |
p. 1353-1370
|
artikel
|
| 29 |
The binding properties of the H5N1 influenza virus neuraminidase as inferred from molecular modeling
|
Raab, Michal
|
|
2010
|
17 |
6 |
p. 1445-1456
|
artikel
|
| 30 |
Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species
|
Lobayan, Rosana Maria
|
|
2010
|
17 |
6 |
p. 1381-1392
|
artikel
|
| 31 |
Theoretical studies on nitrogen rich energetic azoles
|
Ghule, Vikas Dasharath
|
|
2010
|
17 |
6 |
p. 1507-1515
|
artikel
|
| 32 |
Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis
|
Vega-Hissi, Esteban G.
|
|
2010
|
17 |
6 |
p. 1317-1323
|
artikel
|
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