Response surface methodology in docking study of small molecule BACE-1 inhibitors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4567, doi. 10.1007/s00894-012-1424-1
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- Article
Works in Journal of Molecular Modeling, 2012, Vol 18, Issue 10
Results: 19
1
2
The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4577, doi. 10.1007/s00894-012-1425-0
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- Article
3
Some insights into the binding mechanism of Aurora B kinase gained by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4591, doi. 10.1007/s00894-012-1453-9
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- Article
4
Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4603, doi. 10.1007/s00894-012-1452-x
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- Article
5
Molecular mechanical perspective on halogen bonding.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4625, doi. 10.1007/s00894-012-1454-8
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- Article
6
Tuning electronic structure and photophysical properties of [Ir(ppy)(py)] by substituents binding in pyridyl ligand: a computational study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4615, doi. 10.1007/s00894-012-1462-8
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- Article
7
Theoretical studies of -NH and -NO substituted dipyridines.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4639, doi. 10.1007/s00894-012-1460-x
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- Article
8
Theoretical study of structure, bonding, and electronic behavior of novel sandwich compounds M(CR) (M = Ni, Pd, Pt; R = H, F).
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4649, doi. 10.1007/s00894-012-1418-z
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- Article
9
In silico and in vivo evaluation of flavonoid extracts on CYP2D6-mediated herb-drug interaction.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4657, doi. 10.1007/s00894-012-1472-6
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- Article
10
Binding mechanism between Hsp90 and Sgt1 explored by homology modeling and molecular dynamics simulations in rice.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4665, doi. 10.1007/s00894-012-1464-6
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- Article
11
Photodissociation of a ruthenium(II) arene complex and its subsequent interactions with biomolecules: a density functional theory study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4675, doi. 10.1007/s00894-012-1467-3
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- Article
12
Does the copolymer poly(vinylidene cyanide-tricyanoethylene) possess piezoelectricity?
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4699, doi. 10.1007/s00894-012-1466-4
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- Article
13
Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4687, doi. 10.1007/s00894-012-1458-4
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- Article
14
Molecular modeling and active site analysis of SdiA homolog, a putative quorum sensor for Salmonella typhimurium pathogenecity reveals specific binding patterns of AHL transcriptional regulators.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4709, doi. 10.1007/s00894-012-1469-1
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- Article
15
Carbenic vs. ionic mechanistic pathway in reaction of cyclohexanone with bromoform.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4721, doi. 10.1007/s00894-012-1468-2
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- Article
16
Are amino groups advantageous to insensitive high explosives (IHEs)?
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4729, doi. 10.1007/s00894-012-1473-5
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- Article
17
In silico evaluation of TERT inhibition by anticancer drugs.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4739, doi. 10.1007/s00894-012-1455-7
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- Article
18
Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4745, doi. 10.1007/s00894-012-1476-2
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- Article
19
Ab initio calculations of molecular properties of low-lying electronic states of 2-cyclopenten-1-one - link with biological activity.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4751, doi. 10.1007/s00894-012-1477-1
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- Article