Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2245-1
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 5
Results: 25
1
2
Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2216-6
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- Article
3
Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2221-9
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- Article
4
Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2219-3
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- Article
5
First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2230-8
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- Publication type:
- Article
6
Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2233-5
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- Article
7
Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2191-y
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- Article
8
Fosfomycin Induced Structural Change in Fosfomycin Resistance Kinases FomA: Molecular Dynamics and Molecular Docking Studies.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2236-2
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- Article
9
Theoretical investigations on the enhancing effect of the cation-π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH (M = Li, Na, Cu, Ag, Au; X = Cl, Br) complexes.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2235-3
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- Article
10
Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2208-6
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- Publication type:
- Article
11
Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2249-x
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- Article
12
Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2250-4
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- Publication type:
- Article
13
DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2181-0
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- Publication type:
- Article
14
Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2247-z
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- Publication type:
- Article
15
Molecular simulation investigation on the interaction between barrier-to-autointegration factor or its Gly25Glu mutant and DNA.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2246-0
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- Publication type:
- Article
16
Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2213-9
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- Publication type:
- Article
17
Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2238-0
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- Publication type:
- Article
18
Impact sensitivity and crystal lattice compressibility/free space.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2223-7
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- Publication type:
- Article
19
Theoretical investigation of a 'turn-on' fluorescent sensor induced by complexation of mercury(II) ion.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2243-3
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- Article
20
Mechanism of AuCl-catalyzed cyclization of 1-(Indol-2-yl)-3-alkyn-1-ols: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2239-z
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- Publication type:
- Article
21
A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2186-8
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- Publication type:
- Article
22
Prediction on miscibility of silicone and gasoline components by Monte Carlo simulation.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2244-2
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- Publication type:
- Article
23
Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2217-5
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- Publication type:
- Article
24
Geometries, stabilities and electronic properties of beryllium-silicon BeSi clusters.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2242-4
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- Publication type:
- Article
25
Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgS (n + m ≤ 7) clusters.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2252-2
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- Publication type:
- Article