The reactivity of phenancyl bromide under β-cyclodextrin as supramolecular catalyst: a computational survey.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2680-7
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 5
Results: 32
1
2
Bacterial nitric oxide reductase: a mechanism revisited by an ONIOM (DFT:MM) study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2679-0
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- Article
3
Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2677-2
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- Publication type:
- Article
4
Screening of novel inhibitors targeting lactate dehydrogenase A via four molecular docking strategies and dynamics simulations.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2675-4
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- Publication type:
- Article
5
How Y357F, Y276F mutants affect the methylation activity of PRDM9: QM/MM MD and free energy simulations.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2673-6
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- Publication type:
- Article
6
Mechanisms for the synthesis of conjugated enynes from diphenylacetylene and trimethylsilylacetylene catalyzed by a nickel(0) complex: DFT study of ligand-controlled selectivity.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2672-7
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- Article
7
Retention-time prediction for polycyclic aromatic compounds in reversed-phase capillary electro-chromatography.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2668-3
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- Publication type:
- Article
8
Interaction of OH<sup>−</sup> with xylan and its hydrated complexes: structures and molecular dynamics study using elongation method.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2666-5
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- Publication type:
- Article
9
Interfacial adhesion between functionalized polyethylene surface and graphene via molecular dynamic simulation.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2665-6
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- Publication type:
- Article
10
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2662-9
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- Publication type:
- Article
11
Comparison of halogen bonds in M−X⋯N contacts (M=C, Si, Ge and X=Cl, Br)
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2660-y
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- Publication type:
- Article
12
In-silico analysis of the structure and binding site features of an α-expansin protein from mountain papaya fruit (VpEXPA2), through molecular modeling, docking, and dynamics simulation studies.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2656-7
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- Publication type:
- Article
13
Parameterization for molecular Gaussian surface and a comparison study of surface mesh generation.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2654-9
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- Publication type:
- Article
14
Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2652-y
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- Publication type:
- Article
15
Explore the reaction mechanism of the Maillard reaction: a density functional theory study.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2674-5
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- Publication type:
- Article
16
Energetic salts from nitroformate ion.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2682-5
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- Publication type:
- Article
17
Adsorption of carbon monoxide on the pristine, B- and Al-doped C<sub>3</sub>N nanosheets.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2648-7
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- Publication type:
- Article
18
A theoretical study on the strength of the C–NO<sub>2</sub> bond and ring strain upon the formation of the intermolecular H-bonding interaction between HF and nitro group in nitrocyclopropane, nitrocyclobutane, nitrocyclopentane or nitrocyclohexane.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2653-x
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- Article
19
Effects on lipid bilayer and nitrogen distribution induced by lateral pressure.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2663-8
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- Publication type:
- Article
20
DFT study of zinc, cadmium, mercury, copper, silver, and gold complexes of 21,23-dioxaporphyrin and one-dimensional arrays of those complexes.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2676-3
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- Publication type:
- Article
21
Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2670-9
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- Publication type:
- Article
22
A computational study on the insertion of CO<sub>2</sub> into (PSiP) palladium allyl σ-bond.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2678-1
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- Publication type:
- Article
23
Curcumin and hydroxamate-derivative (PCI-34058) interfere with histone deacetylase I catalytic core Asp-His charge relay system: atomistic simulation studies.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2655-8
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- Publication type:
- Article
24
Conformational stability of PCID2 upon DSS1 binding with molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2664-7
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- Publication type:
- Article
25
Conformational behavior of polyalanine peptides with and without protecting groups of varying chain lengths: population of PP-II structure!
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2671-8
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- Publication type:
- Article
26
Brazilian symposium of theoretical chemistry (SBQT2013)
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2667-4
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- Publication type:
- Article
27
Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2651-z
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- Article
28
On the interactions of leflunomide and teriflunomide within receptor cavity - NMR studies and energy calculations.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2643-z
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- Publication type:
- Article
29
Theoretical study of spectroscopic constants and anharmonic force field of SiF.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2657-6
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- Publication type:
- Article
30
Understanding the role of the trifluoromethyl group in reactivity and regioselectivity in [3+2] cycloaddition reactions of enol acetates with nitrones. A DFT study.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2658-5
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- Article
31
A theoretical study of the unfolding pathway of reduced Human serum albumin.
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- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2659-4
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- Publication type:
- Article
32
Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation.
- Published in:
- Journal of Molecular Modeling, 2015, v. 21, n. 5, p. 1, doi. 10.1007/s00894-015-2641-1
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- Publication type:
- Article