| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study of HIV-1 and HTLV-I protease structure and dynamics reveals a conserved residue interaction network
|
Rücker, Pia
|
|
2011
|
17 |
10 |
p. 2693-2705
|
artikel
|
| 2 |
A molecular dynamics study on opioid activities of biphalin molecule
|
Hsieh, Jin-Yuan
|
|
2010
|
17 |
10 |
p. 2455-2464
|
artikel
|
| 3 |
AM1* parameters for palladium and silver
|
Kayi, Hakan
|
|
2011
|
17 |
10 |
p. 2585-2600
|
artikel
|
| 4 |
Can molecular dynamics simulations assist in design of specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN
|
Berhanu, Workalemahu Mikre
|
|
2010
|
17 |
10 |
p. 2423-2442
|
artikel
|
| 5 |
Computational analysis of aspartic protease plasmepsin II complexed with EH58 inhibitor: a QM/MM MD study
|
Farias Silva, Natália de
|
|
2011
|
17 |
10 |
p. 2631-2638
|
artikel
|
| 6 |
Computational study of proton and methyl cation affinities of imidazole-based highly energetic ionic liquids
|
Singh, Hari Ji
|
|
2011
|
17 |
10 |
p. 2687-2692
|
artikel
|
| 7 |
Density functional theory study of the potassium complexation of an unsymmetrical 1,3-alternate calix[4]-crown-5-N-azacrown-5 bearing two different crown rings
|
Zheng, Xiaoyan
|
|
2011
|
17 |
10 |
p. 2659-2668
|
artikel
|
| 8 |
Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms
|
Fayet, Guillaume
|
|
2010
|
17 |
10 |
p. 2443-2453
|
artikel
|
| 9 |
DFT and MP2 investigations of L-proline and its hydrated complexes
|
Li, Xiao-Jun
|
|
2011
|
17 |
10 |
p. 2623-2630
|
artikel
|
| 10 |
Homology model and docking studies on porcine β2 adrenoceptor: description of two binding sites
|
Soriano-Ursúa, Marvin A.
|
|
2010
|
17 |
10 |
p. 2525-2538
|
artikel
|
| 11 |
Hydrogen bonding interactions in noradrenaline-DMSO complexes: DFT and QTAIM studies of structure, properties and topology
|
Huang, Zhengguo
|
|
2011
|
17 |
10 |
p. 2609-2621
|
artikel
|
| 12 |
Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods
|
Lu, Chunhua
|
|
2010
|
17 |
10 |
p. 2513-2523
|
artikel
|
| 13 |
In silico study of the inhibition of DNA polymerase by a novel catalpol derivative
|
Martin, Osvaldo A.
|
|
2011
|
17 |
10 |
p. 2717-2723
|
artikel
|
| 14 |
In silico study on the substrate binding manner in human myo-inositol monophosphatase 2
|
Fujita, Seisuke
|
|
2011
|
17 |
10 |
p. 2559-2567
|
artikel
|
| 15 |
Ligand supported homology modeling and docking evaluation of CCR2: docked pose selection by consensus scoring
|
Kim, Jong-Hoon
|
|
2011
|
17 |
10 |
p. 2707-2716
|
artikel
|
| 16 |
Light activation of the isomerization and deprotonation of the protonated Schiff base retinal
|
Kubli-Garfias, Carlos
|
|
2010
|
17 |
10 |
p. 2539-2547
|
artikel
|
| 17 |
Mechanistic study of the structure–activity relationship for the free radical scavenging activity of baicalein
|
Marković, Zoran S.
|
|
2011
|
17 |
10 |
p. 2575-2584
|
artikel
|
| 18 |
Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations
|
Pan, Dabo
|
|
2010
|
17 |
10 |
p. 2465-2473
|
artikel
|
| 19 |
Quantum chemical studies on the aminopolynitropyrazoles
|
Ravi, Pasupala
|
|
2010
|
17 |
10 |
p. 2475-2484
|
artikel
|
| 20 |
Role of physicochemical properties in the activation of peroxisome proliferator-activated receptor δ
|
Maltarollo, Vinícius G.
|
|
2010
|
17 |
10 |
p. 2549-2558
|
artikel
|
| 21 |
Sensitivity and the available free space per molecule in the unit cell
|
Pospíšil, Miroslav
|
|
2011
|
17 |
10 |
p. 2569-2574
|
artikel
|
| 22 |
Studies on filarial GST as a target for antifilarial drug development—in silico and in vitro inhibition of filarial GST by substituted 1,4-naphthoquinones
|
Mathew, Nisha
|
|
2011
|
17 |
10 |
p. 2651-2657
|
artikel
|
| 23 |
SWIFT MODELLER: A JAVA based GUI for molecular modeling
|
Mathur, Abhinav
|
|
2011
|
17 |
10 |
p. 2601-2607
|
artikel
|
| 24 |
The effect of a Pro28Thr point mutation on the local structure and stability of human galactokinase enzyme—a theoretical study
|
Jójárt, Balázs
|
|
2011
|
17 |
10 |
p. 2639-2649
|
artikel
|
| 25 |
The influence of secondary interactions on complex stability and double proton transfer reaction in 2-[1H]-pyridone/2-hydroxypyridine dimers
|
Ośmiałowski, Borys
|
|
2010
|
17 |
10 |
p. 2491-2500
|
artikel
|
| 26 |
The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study
|
Donnamaria, Maria Cristina
|
|
2010
|
17 |
10 |
p. 2485-2490
|
artikel
|
| 27 |
Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
|
Zalazar, María Fernanda
|
|
2010
|
17 |
10 |
p. 2501-2511
|
artikel
|
| 28 |
Trajectory NG: portable, compressed, general molecular dynamics trajectories
|
Spångberg, Daniel
|
|
2011
|
17 |
10 |
p. 2669-2685
|
artikel
|
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