Computational study of proton and methyl cation affinities of imidazole-based highly energetic ionic liquids.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2687, doi. 10.1007/s00894-011-0955-1
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 10
Results: 28
1
2
Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2501, doi. 10.1007/s00894-010-0933-z
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- Publication type:
- Article
3
Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2465, doi. 10.1007/s00894-010-0929-8
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- Publication type:
- Article
4
The influence of secondary interactions on complex stability and double proton transfer reaction in 2-[1H]-pyridone/2-hydroxypyridine dimers.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2491, doi. 10.1007/s00894-010-0934-y
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- Publication type:
- Article
5
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.
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- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2423, doi. 10.1007/s00894-010-0912-4
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- Publication type:
- Article
6
Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2443, doi. 10.1007/s00894-010-0908-0
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- Publication type:
- Article
7
A molecular dynamics study on opioid activities of biphalin molecule.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2455, doi. 10.1007/s00894-010-0931-1
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- Publication type:
- Article
8
Quantum chemical studies on the aminopolynitropyrazoles.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2475, doi. 10.1007/s00894-010-0928-9
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- Publication type:
- Article
9
The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2485, doi. 10.1007/s00894-010-0930-2
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- Publication type:
- Article
10
In silico study on the substrate binding manner in human myo-inositol monophosphatase 2.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2559, doi. 10.1007/s00894-010-0937-8
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- Publication type:
- Article
11
Homology model and docking studies on porcine β adrenoceptor: description of two binding sites.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2525, doi. 10.1007/s00894-010-0915-1
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- Publication type:
- Article
12
Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2513, doi. 10.1007/s00894-010-0936-9
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- Publication type:
- Article
13
Role of physicochemical properties in the activation of peroxisome proliferator-activated receptor δ.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2549, doi. 10.1007/s00894-010-0935-x
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- Publication type:
- Article
14
Light activation of the isomerization and deprotonation of the protonated Schiff base retinal.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2539, doi. 10.1007/s00894-010-0927-x
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- Publication type:
- Article
15
Ligand supported homology modeling and docking evaluation of CCR2: docked pose selection by consensus scoring.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2707, doi. 10.1007/s00894-010-0943-x
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- Publication type:
- Article
16
DFT and MP2 investigations of L-proline and its hydrated complexes.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2623, doi. 10.1007/s00894-011-0957-z
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- Publication type:
- Article
17
In silico study of the inhibition of DNA polymerase by a novel catalpol derivative.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2717, doi. 10.1007/s00894-010-0938-7
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- Publication type:
- Article
18
Mechanistic study of the structure-activity relationship for the free radical scavenging activity of baicalein.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2575, doi. 10.1007/s00894-010-0942-y
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- Publication type:
- Article
19
Sensitivity and the available free space per molecule in the unit cell.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2569, doi. 10.1007/s00894-010-0953-8
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- Publication type:
- Article
20
AM1* parameters for palladium and silver.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2585, doi. 10.1007/s00894-010-0940-0
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- Publication type:
- Article
21
Hydrogen bonding interactions in noradrenaline-DMSO complexes: DFT and QTAIM studies of structure, properties and topology.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2609, doi. 10.1007/s00894-011-0956-0
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- Publication type:
- Article
22
SWIFT MODELLER: A JAVA based GUI for molecular modeling.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2601, doi. 10.1007/s00894-011-0960-4
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- Publication type:
- Article
23
Computational analysis of aspartic protease plasmepsin II complexed with EH58 inhibitor: a QM/MM MD study.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2631, doi. 10.1007/s00894-011-0963-1
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- Publication type:
- Article
24
The effect of a ProThr point mutation on the local structure and stability of human galactokinase enzyme-a theoretical study.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2639, doi. 10.1007/s00894-011-0958-y
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- Publication type:
- Article
25
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.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2651, doi. 10.1007/s00894-010-0952-9
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- Publication type:
- Article
26
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.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2659, doi. 10.1007/s00894-010-0945-8
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- Publication type:
- Article
27
Trajectory NG: portable, compressed, general molecular dynamics trajectories.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2669, doi. 10.1007/s00894-010-0948-5
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- Publication type:
- Article
28
A comparative study of HIV-1 and HTLV-I protease structure and dynamics reveals a conserved residue interaction network.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2693, doi. 10.1007/s00894-011-0971-1
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- Publication type:
- Article