Computational investigation of a new ion-pair receptor for calix[4]pyrrole.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2291, doi. 10.1007/s00894-011-1243-9
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 6
Results: 57
1
2
The structure, properties, and nature of unconventional π halogen bond in the complexes of Al and halohydrocarbons.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2311, doi. 10.1007/s00894-011-1252-8
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- Publication type:
- Article
3
Exploration of the valproic acid binding site on histone deacetylase 8 using docking and molecular dynamic simulations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2301, doi. 10.1007/s00894-011-1240-z
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- Publication type:
- Article
4
Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained model.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2321, doi. 10.1007/s00894-011-1254-6
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- Article
5
Molecular modeling of temperature dependence of solubility parameters for amorphous polymers.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2333, doi. 10.1007/s00894-011-1249-3
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- Publication type:
- Article
6
The H dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2343, doi. 10.1007/s00894-011-1256-4
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- Publication type:
- Article
7
Molecular simulation of water removal from simple gases with zeolite NaA.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2349, doi. 10.1007/s00894-011-1253-7
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- Article
8
Theoretical investigation of the two-photon absorption properties of 3,6-bis(4-vinylpyridinium) carbazole derivatives-new biological fluorescent probes.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2357, doi. 10.1007/s00894-011-1258-2
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- Publication type:
- Article
9
Hydrogen storage in CTi complex using quantum chemical methods and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2423, doi. 10.1007/s00894-011-1250-x
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- Publication type:
- Article
10
First-principles molecular dynamics simulations of the HO / Cu(111) interface.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2433, doi. 10.1007/s00894-011-1260-8
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- Publication type:
- Article
11
Mapping multiple potential ATP binding sites on the matrix side of the bovine ADP/ATP carrier by the combined use of MD simulation and docking.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2377, doi. 10.1007/s00894-011-1255-5
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- Publication type:
- Article
12
DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2409, doi. 10.1007/s00894-011-1257-3
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- Publication type:
- Article
13
How to simulate affinities for host-guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2399, doi. 10.1007/s00894-011-1239-5
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- Publication type:
- Article
14
Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.1. 1] pentadecane.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2369, doi. 10.1007/s00894-011-1259-1
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- Publication type:
- Article
15
Are formal oxidation states above one viable in cyclopentadienylcopper cyanides?
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2387, doi. 10.1007/s00894-011-1251-9
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- Publication type:
- Article
16
Theoretical studies on the structures and detonation properties of nitramine explosives containing benzene ring.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2443, doi. 10.1007/s00894-011-1267-1
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- Publication type:
- Article
17
Aromatic character of heptafulvene and its complexes with halogen atoms.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2453, doi. 10.1007/s00894-011-1264-4
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- Publication type:
- Article
18
Polarization-induced σ-holes and hydrogen bonding.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2461, doi. 10.1007/s00894-011-1263-5
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- Publication type:
- Article
19
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2471, doi. 10.1007/s00894-011-1262-6
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- Article
20
Molecular mechanics modeling of azobenzene-based photoswitches.
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- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2479, doi. 10.1007/s00894-011-1270-6
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- Publication type:
- Article
21
Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2483, doi. 10.1007/s00894-011-1279-x
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- Publication type:
- Article
22
Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2493, doi. 10.1007/s00894-011-1269-z
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- Publication type:
- Article
23
Metastable region of phase diagram: optimum parameter range for processing ultrahigh molecular weight polyethylene blends.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2501, doi. 10.1007/s00894-011-1268-0
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- Publication type:
- Article
24
Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2543, doi. 10.1007/s00894-011-1261-7
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- Publication type:
- Article
25
The importance of secondary structure in determining CO-protein binding patterns.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2527, doi. 10.1007/s00894-011-1276-0
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- Publication type:
- Article
26
Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2513, doi. 10.1007/s00894-011-1265-3
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- Publication type:
- Article
27
Hit clustering can improve virtual fragment screening: CDK2 and PARP1 case studies.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2553, doi. 10.1007/s00894-011-1280-4
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- Publication type:
- Article
28
Comparative homology modeling of pyruvate dehydrogenase kinase isozymes from Xenopus tropicalis reveals structural basis for their subfunctionalization.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2567, doi. 10.1007/s00894-011-1281-3
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- Publication type:
- Article
29
Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2577, doi. 10.1007/s00894-011-1271-5
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- Publication type:
- Article
30
Molecular dynamics simulation studies of betulinic acid with human serum albumin.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2589, doi. 10.1007/s00894-011-1287-x
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- Publication type:
- Article
31
Exploration of the binding of curcumin analogues to human P450 2C9 based on docking and molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2599, doi. 10.1007/s00894-011-1275-1
- By:
- Publication type:
- Article
32
An ONIOM investigation on anion recognition of alkali-metal complexes with diurea calix[4]arene receptor.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2613, doi. 10.1007/s00894-011-1284-0
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- Publication type:
- Article
33
A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors - the importance of group frontier electron density.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2621, doi. 10.1007/s00894-011-1274-2
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- Publication type:
- Article
34
Conserved water-mediated H-bonding dynamics of catalytic His159 and Asp158: insight into a possible acid-base coupled mechanism in plant thiol protease.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2633, doi. 10.1007/s00894-011-1277-z
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- Publication type:
- Article
35
Aminoglycoside induced nephrotoxicity: molecular modeling studies of calreticulin-gentamicin complex.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2645, doi. 10.1007/s00894-011-1289-8
- By:
- Publication type:
- Article
36
A comparative study on the BN, AlN, BP and AlP fullerene-like cages.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2653, doi. 10.1007/s00894-011-1286-y
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- Publication type:
- Article
37
Homology modeling and docking analyses of M. leprae Mur ligases reveals the common binding residues for structure based drug designing to eradicate leprosy.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2659, doi. 10.1007/s00894-011-1285-z
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- Publication type:
- Article
38
Predicting functional residues of the Solanum lycopersicum aspartic protease inhibitor (SLAPI) by combining sequence and structural analysis with molecular docking.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2673, doi. 10.1007/s00894-011-1290-2
- By:
- Publication type:
- Article
39
Structure and stability of kaolinite/TiO nanocomposite: DFT and MM computations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2689, doi. 10.1007/s00894-011-1278-y
- By:
- Publication type:
- Article
40
Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2699, doi. 10.1007/s00894-011-1246-6
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- Publication type:
- Article
41
Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO nanoparticles.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2709, doi. 10.1007/s00894-011-1294-y
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- Publication type:
- Article
42
Exploration of conformational transition in the aryl-binding site of human FXa using molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2717, doi. 10.1007/s00894-011-1295-x
- By:
- Publication type:
- Article
43
Quantum mechanical studies of lincosamides.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2727, doi. 10.1007/s00894-011-1272-4
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- Publication type:
- Article
44
Structural and electronic properties of 4 H-cyclopenta[2,1- b,3;4- b′]dithiophene S-oxide (BTO) derivatives with an S, S=O, O, SiH, or BH bridge: semi-empirical and DFT study.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2755, doi. 10.1007/s00894-011-1291-1
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- Publication type:
- Article
45
Dimensionality reduction in computational demarcation of protein tertiary structures.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2741, doi. 10.1007/s00894-011-1223-0
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- Publication type:
- Article
46
Accurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNA.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2761, doi. 10.1007/s00894-011-1288-9
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- Publication type:
- Article
47
Effect of the thermostat in the molecular dynamics simulation on the folding of the model protein chignolin.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2785, doi. 10.1007/s00894-011-1282-2
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- Publication type:
- Article
48
Structural determinants of imidacloprid-based nicotinic acetylcholine receptor inhibitors identified using 3D-QSAR, docking and molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2279, doi. 10.1007/s00894-011-1293-z
- By:
- Publication type:
- Article
49
A specific pharmacophore model of sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2795, doi. 10.1007/s00894-011-1303-1
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- Publication type:
- Article
50
Harmonic force field for nitro compounds.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 6, p. 2805, doi. 10.1007/s00894-011-1273-3
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- Publication type:
- Article