Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 10
Results: 28
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 10, p. 2423, doi. 10.1007/s00894-010-0912-4
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article
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
- By:
- Publication type:
- Article