Conformational analysis of macrocyclic frankincense (<italic>Boswellia</italic>) diterpenoids.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3625-8
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 3
Results: 26
1
2
Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water.
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- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3583-1
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- Article
3
Computational modeling of the effective Young’s modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell model.
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- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3623-x
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- Publication type:
- Article
4
Exploring the differences and similarities between urea and thermally driven denaturation of bovine serum albumin: intermolecular forces and solvation preferences.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3622-y
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- Publication type:
- Article
5
Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3620-0
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- Publication type:
- Article
6
The role of inserted polymers in polymeric insulation materials: insights from QM/MD simulations.
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- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3618-7
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- Article
7
Interaction of drugs amlodipine and paroxetine with the metabolizing enzyme CYP2B4: a molecular dynamics simulation study.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3617-8
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- Publication type:
- Article
8
Investigating the influence of electrode Miller indices alteration on electronic transport in thiophene-based molecular junctions.
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- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3615-x
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- Article
9
Computational investigation of the molecular conformation-dependent binding mode of (<italic>E</italic>)-<italic>β</italic>-farnesene analogs with a heterocycle to aphid odorant-binding proteins.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3612-0
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- Article
10
First-principles study of the structural, elastic and electronic properties of SbXI (X=S, Se, Te) crystals.
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- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3608-9
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- Publication type:
- Article
11
Schiff base complexes that form sandwich compounds.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3607-x
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- Publication type:
- Article
12
High pressure and high temperature investigation of metallic perovskite SnTaO<sub>3</sub>.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3606-y
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- Publication type:
- Article
13
Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3604-0
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- Publication type:
- Article
14
Theoretical study on the optical response behavior to hydrogen chloride gas of a series of Schiff-base-based star-shaped structures.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3603-1
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- Publication type:
- Article
15
Catalysis of the acetylene hydrochlorination reaction by Si-doped Au clusters: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3602-2
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- Publication type:
- Article
16
Theoretical study of the NMR chemical shift of Xe in supercritical condition.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3600-4
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- Publication type:
- Article
17
Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3597-8
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- Publication type:
- Article
18
Theoretical study on <italic>p</italic>-type D-π-A sensitizers with modified π-spacers for dye-sensitized solar cells.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3596-9
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- Publication type:
- Article
19
QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3593-z
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- Article
20
Competition between abiogenic Al<sup>3+</sup> and native Mg<sup>2+</sup>, Fe<sup>2+</sup> and Zn<sup>2+</sup> ions in protein binding sites: implications for aluminum toxicity.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3592-0
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- Publication type:
- Article
21
Theoretical insights into aggregation-induced helicity modulation of a perylene bisimide derivative.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3591-1
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- Publication type:
- Article
22
Structural and functional characterization of the Vindoline biosynthesis pathway enzymes of <italic>Catharanthus roseus</italic>.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3590-2
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- Publication type:
- Article
23
Estimating the densities of benzene-derived explosives using atomic volumes.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3588-9
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- Publication type:
- Article
24
A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al<sub>2</sub>O<sub>3</sub>, and CaO models.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3587-x
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- Publication type:
- Article
25
In silico identification of small molecules as novel LXR agonists for the treatment of cardiovascular disease and cancer.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3578-y
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- Publication type:
- Article
26
Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules.
- Published in:
- Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-017-3570-y
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- Publication type:
- Article