| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A fast protein-ligand docking algorithm based on hydrogen bond matching and surface shape complementarity
|
Luo, Wenjia
|
|
2009
|
16 |
5 |
p. 903-913
|
artikel
|
| 2 |
Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones
|
Fragoso, Thaís P.
|
|
2009
|
16 |
5 |
p. 825-830
|
artikel
|
| 3 |
AM1* parameters for gold
|
Kayi, Hakan
|
|
2009
|
16 |
5 |
p. 1029-1038
|
artikel
|
| 4 |
Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution – a comparison and validation of semi-empirical methods
|
Justino, Gonçalo C.
|
|
2009
|
16 |
5 |
p. 863-876
|
artikel
|
| 5 |
A possible crystal volume factor in the impact sensitivities of some energetic compounds
|
Pospíšil, Miroslav
|
|
2009
|
16 |
5 |
p. 895-901
|
artikel
|
| 6 |
Binding of arachidonic acid and two flavonoid inhibitors to human 12- and 15-lipoxygenases: a steered molecular dynamics study
|
Mascayano, Carolina
|
|
2009
|
16 |
5 |
p. 1039-1045
|
artikel
|
| 7 |
Call for papers: Symposium on “Tautomers and biology,” American Chemical Society National Meeting, Boston, MA, USA, August 2010
|
|
|
2010
|
16 |
5 |
p. 1059
|
artikel
|
| 8 |
DFT calculations on nitrodiborane compounds as new potential high energy materials
|
Abdelmalik, John
|
|
2009
|
16 |
5 |
p. 915-918
|
artikel
|
| 9 |
Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives
|
Roy, Kunal
|
|
2009
|
16 |
5 |
p. 951-964
|
artikel
|
| 10 |
Docking of sialic acid analogues against influenza A hemagglutinin: a correlational study between experimentally measured and computationally estimated affinities
|
Al-qattan, Mohammed Noor
|
|
2009
|
16 |
5 |
p. 1047-1058
|
artikel
|
| 11 |
Effect of pathogenic mutations on the structure and dynamics of Alzheimer’s Aβ42-amyloid oligomers
|
Kassler, Kristin
|
|
2009
|
16 |
5 |
p. 1011-1020
|
artikel
|
| 12 |
Evaluation of the impact of functional diversification on Poaceae, Brassicaceae, Fabaceae, and Pinaceae alcohol dehydrogenase enzymes
|
Thompson, Claudia E.
|
|
2009
|
16 |
5 |
p. 919-928
|
artikel
|
| 13 |
Excited state intramolecular proton transfer in 3-hydroxy flavone and 5-hydroxy flavone: A DFT based comparative study
|
Ash, Sankarlal
|
|
2009
|
16 |
5 |
p. 831-839
|
artikel
|
| 14 |
Exploration of structure, potential energy surface, and stability of planar C3B3
|
Shao, Jingling
|
|
2009
|
16 |
5 |
p. 939-950
|
artikel
|
| 15 |
Homology modelling of a sensor histidine kinase from Aeromonas hydrophila
|
Fazil, Mobashar Hussain Urf Turabe
|
|
2009
|
16 |
5 |
p. 1003-1009
|
artikel
|
| 16 |
Hydrogen bonding interactions in PN···HX complexes: DFT and ab initio studies of structure, properties and topology
|
Varadwaj, Pradeep Risikrishna
|
|
2009
|
16 |
5 |
p. 965-974
|
artikel
|
| 17 |
Insight into the interaction sites between fatty acid binding proteins and their ligands
|
Levin, Lihie Ben-Avraham
|
|
2009
|
16 |
5 |
p. 929-938
|
artikel
|
| 18 |
Nitroborazines as potential high energy materials: density functional theoretical calculations
|
Janning, Jay D.
|
|
2009
|
16 |
5 |
p. 857-862
|
artikel
|
| 19 |
Quantum chemical investigation of intramolecular thione-thiol tautomerism of 1,2,4-triazole-3-thione and its disubstituted derivatives
|
Davari, Mehdi D.
|
|
2009
|
16 |
5 |
p. 841-855
|
artikel
|
| 20 |
Receptor based 3D-QSAR to identify putative binders of Mycobacterium tuberculosis Enoyl acyl carrier protein reductase
|
Kumar, Ashutosh
|
|
2009
|
16 |
5 |
p. 877-893
|
artikel
|
| 21 |
Selectivity of Imidacloprid for fruit fly versus rat nicotinic acetylcholine receptors by molecular modeling
|
Liu, Gen-Yan
|
|
2009
|
16 |
5 |
p. 993-1002
|
artikel
|
| 22 |
Site-directed fragment-based generation of virtual sialic acid databases against influenza A hemagglutinin
|
Al-qattan, Mohammed Noor
|
|
2009
|
16 |
5 |
p. 975-991
|
artikel
|
| 23 |
Theoretical studies on the heats of formation, densities, and detonation properties of substituted s-tetrazine compounds
|
Zhou, Yang
|
|
2009
|
16 |
5 |
p. 1021-1027
|
artikel
|
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