Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 577, doi. 10.1007/s00894-009-0574-2
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2010 AND VI 16 AND IP 3
Results: 24
1
2
A B3LYP and MP2 theoretical investigation into host-guest interaction between calix[4]arene and Li<sup>+</sup> or Na<sup>+</sup>.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 589, doi. 10.1007/s00894-009-0573-3
- By:
- Publication type:
- Article
3
Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 567, doi. 10.1007/s00894-009-0572-4
- By:
- Publication type:
- Article
4
Trm13p, the tRNA:Xm4 modification enzyme from Saccharomyces cerevisiae is a member of the Rossmann-fold MTase superfamily: prediction of structure and active site.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 599, doi. 10.1007/s00894-009-0570-6
- By:
- Publication type:
- Article
5
Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 447, doi. 10.1007/s00894-009-0559-1
- By:
- Publication type:
- Article
6
Neighboring group stabilization by Ï-holes.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 559, doi. 10.1007/s00894-009-0567-1
- By:
- Publication type:
- Article
7
The triâμâhydridoâbis[(η<sup>5</sup>âC<sub>5</sub>Me<sub>5</sub>)aluminum(III)] theoretical study, the assets of sandwiched M<sub>2</sub>H<sub>3</sub> (M of 13th group elements) stability
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 551
- By:
- Publication type:
- Article
8
Molecular interactions between mitochondrial membrane proteins and the C-terminal domain of PB1-F2: an in silico approach.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 535, doi. 10.1007/s00894-009-0555-5
- By:
- Publication type:
- Article
9
Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 523, doi. 10.1007/s00894-009-0569-z
- By:
- Publication type:
- Article
10
Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 513, doi. 10.1007/s00894-009-0568-0
- By:
- Publication type:
- Article
11
Molecular dynamics studies of a hexameric purine nucleoside phosphorylase.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 543, doi. 10.1007/s00894-009-0557-3
- By:
- Publication type:
- Article
12
Theoretical studies on metal porphyrin halides: geometrical parameters and nonlinear optical responses.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 499
- By:
- Publication type:
- Article
13
Phosphane-stabilized gold clusters: investigation of the stability of [Au<sub>13</sub>(PMe<sub>2</sub>Ph)<sub>10</sub>Cl<sub>2</sub>]<sup>3</sup>.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 505, doi. 10.1007/s00894-009-0566-2
- By:
- Publication type:
- Article
14
Homology modeling and atomic level binding study of <i>Leishmania</i> MAPK with inhibitors.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 475, doi. 10.1007/s00894-009-0565-3
- By:
- Publication type:
- Article
15
Simulation of structural and functional properties of mevalonate diphosphate decarboxylase (MVD).
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 489, doi. 10.1007/s00894-009-0561-7
- By:
- Publication type:
- Article
16
Anticancer activity of nucleoside analogues: A density functional theory based QSAR study.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 411, doi. 10.1007/s00894-009-0551-9
- By:
- Publication type:
- Article
17
<i>Docking</i> studies on a refined human β<sub>2</sub> adrenoceptor model yield theoretical affinity values in function with experimental values for R-ligands, but not for S-antagonists.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 401
- By:
- Publication type:
- Article
18
Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: Free energy calculation and molecular dynamic simulation.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 459, doi. 10.1007/s00894-009-0553-7
- By:
- Publication type:
- Article
19
McVol - A program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 419, doi. 10.1007/s00894-009-0541-y
- By:
- Publication type:
- Article
20
Combined DFT and NBO study on the electronic basis of Si···N-β-donor bond.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 437, doi. 10.1007/s00894-009-0560-8
- By:
- Publication type:
- Article
21
Theoretical investigation of CdSe clusters: influence of solvent and ligand on nanocrystals.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 469, doi. 10.1007/s00894-009-0564-4
- By:
- Publication type:
- Article
22
Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 431, doi. 10.1007/s00894-009-0544-8
- By:
- Publication type:
- Article
23
Influence of <img src="/fulltext-image.asp?format=htmlnonpaginated&src=U8Q74762127272U7_html\894_2009_542_Article_IEq1.gif" border="0" alt="$$ {\text{NH - }}{{\text{S}}^\gamma } $$" /> bonding interactions on the structure and dynamics of metallothioneins
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 387
- By:
- Publication type:
- Article
24
Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins.
- Published in:
- Journal of Molecular Modeling, 2010, v. 16, n. 3, p. 395
- By:
- Publication type:
- Article