Works in Journal of Molecular Modeling, 2014, Vol 20, Issue 6
Results: 55
All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2287-4
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- Article
Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO).
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2261-1
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Theoretical prediction of the mechanisms for defect healing or oxygen doping in a hexagonal boron nitride ( h-BN) sheet with nitrogen vacancies by NO molecules.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2307-4
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- Article
Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2241-5
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- Article
Mechanistic details for anthraniloyl transfer in PqsD: the initial step in HHQ biosynthesis.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2255-z
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CO, CO and H adsorption on ZnO, CeO, and ZnO/CeO surfaces: DFT simulations.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2270-0
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Analyses of cobalt-ligand and potassium-ligand bond lengths in metalloproteins: trends and patterns.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2271-z
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AllerTOP v.2-a server for in silico prediction of allergens.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2278-5
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- Article
Ab initio analysis on the interaction of CO binding to peracetated D-glucopyranose.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2259-8
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- Article
Menshutkin reaction between DABCO and benzyfluoride/fluorodiphenylmethane: a mechanistic study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2265-x
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- Article
Adsorption behaviors of monomer and dimer of formic acid on Pt (111) in the absence and presence of water.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2264-y
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- Article
Ab initio molecular simulations for proposing novel peptide inhibitors blocking the ligand-binding pocket of urokinase receptor.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2292-7
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- Article
NMR and quantum chemical analysis of 3-(2-methly-2-phenylhydrazinyl)cyclohex-2-en-1-one.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2293-6
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- Article
Virtual screening of traditional Chinese medicine (TCM) database: identification of fragment-like lead molecules for filariasis target asparaginyl-tRNA synthetase.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2266-9
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- Article
Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2311-8
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Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in HN∙∙∙XCN∙∙∙SF and HN∙∙∙XCN∙∙∙SO complexes (X = F, Cl, Br and I)
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2291-8
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- Article
Quartic canonical force field in curvilinear internal coordinates for XY ( D) molecules. The case of the BH molecule.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2222-8
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- Article
CdS nanoclusters doped with divalent atoms.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2227-3
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Theoretical study of the gas-phase thermolysis of 3-methyl-1,2,4,5-tetroxane.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2224-6
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Franck-Condon factors using supervised artificial neural networks. I. The CF cation.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2300-y
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Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2229-1
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DFT investigation of the mismatched base pairs (T-Hg-T), (U-Hg-U), d(T-Hg-T), and d(U-Hg-U).
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2303-8
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Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2302-9
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Computational evaluation of factors governing catalytic 2-keto acid decarboxylation.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2310-9
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Structural/electronic properties and reaction energies of a series of mono- and bis-uranyl dihalides equatorially coordinated by N/O ligands.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2305-6
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An efficient ab initio DFT and PCM assessment of the potentiometric selectivity of a salophen type Schiff base.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2258-9
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- Article
Reaction of chlorine radical with tetrahydrofuran: a theoretical investigation on mechanism and reactivity in gas phase.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2262-0
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Fingerprints in IR OH vibrational spectra of HO clusters from different H-bond conformations by means of quantum-chemical computations.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2281-x
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Intermediate electrostatic field for the elongation method.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2277-6
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Mechanistic exploration of the catalytic cycles for the CO oxidation by O over FeO application of the energetic span model.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2301-x
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Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2294-5
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Aromaticity of azines through dyotropic double hydrogen transfer reaction.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2304-7
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A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2269-6
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Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2267-8
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REMD and umbrella sampling simulations to probe the energy barrier of the folding pathways of engrailed homeodomain.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2283-8
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Geometric consequences of electron delocalization for adenine tautomers in aqueous solution.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2234-4
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A study of interaction potentials for H adsorption in Single Walled Nano Tubes: a possible way to more realistic predictions.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2194-8
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DFT and MD study of the divalent-cation-mediated interaction of ochratoxin A with DNA nucleosides.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2274-9
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Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2290-9
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- Article
Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2175-y
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Atom-based 3D-QSAR, molecular docking and molecular dynamics simulation assessment of inhibitors for thyroid hormone receptor α and β.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2286-5
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Interaction of β-cyclodextrin as catalyst with acetophenone in asymmetric reaction: a theoretical survey.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2268-7
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Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2273-x
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Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2282-9
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Structures of TraI in solution.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2308-3
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Cluster solvation models of carbon nanostructures: extension to fullerenes, tubes, and buds.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2263-z
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Mutatomics analysis of the systematic thermostability profile of Bacillus subtilis lipase A.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2257-x
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Quantum chemical study of atmospheric aggregates: HCl•HNO•HSO.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2232-6
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Computational screening of oxetane monomers for novel hydroxy terminated polyethers.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2253-1
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Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivatives.
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- Journal of Molecular Modeling, 2014, v. 20, n. 6, p. 1, doi. 10.1007/s00894-014-2254-0
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