Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 9
Results: 25
Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3418-5
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Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3441-6
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Non-deformed singular and non-singular exponential-type potentials.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3423-8
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Binding of anticancer drug daunomycin to a TGGGGT G-quadruplex DNA probed by all-atom molecular dynamics simulations: additional pure groove binding mode and implications on designing more selective G-quadruplex ligands.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3417-6
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Exploring the binding energy profiles of full agonists, partial agonists, and antagonists of the α7 nicotinic acetylcholine receptor.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3419-4
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Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3427-4
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Structural phase transition of BeTe: an ab initio molecular dynamics study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3422-9
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The adsorption of NO, NH, N on carbon surface: a density functional theory study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3429-2
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The search for new powerful energetic transition metal complexes based on 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate anion: a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3425-6
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Modeling DMPC lipid membranes with SIRAH force-field.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3426-5
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NLScore: a novel quantitative algorithm based on 3 dimensional structural determinants to predict the probability of nuclear localization in proteins containing classical nuclear localization signals.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3420-y
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D2BIA-flexible, not (explicitly) arbitrary and reference/structurally invariant-a very effective and improved version of the D3BIA aromaticity index.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3433-6
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Polaron dynamics in oligoacene stacks.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3424-7
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Effect of pristine and functionalized single- and multi-walled carbon nanotubes on CO separation of mixed matrix membranes based on polymers of intrinsic microporosity (PIM-1): a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3436-3
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Reconnoitring the current characteristics of the double C fullerene molecular device in two probe configuration.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3430-9
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Insights into the self-assembly steps of cyanuric acid toward rosette motifs: a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3428-3
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On understanding the chemical origin of band gaps.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3434-5
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Heteroatom and solvent effects on molecular properties of formaldehyde and thioformaldehyde symmetrically disubstituted with heterocyclic groups CHY (where Y = O-Po).
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3435-4
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Theoretical analysis of C-F bond cleavage mediated by cob[I]alamin-based structures.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3431-8
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DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe cluster.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3432-7
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Identification of a RON tyrosine kinase receptor binding peptide using phage display technique and computational modeling of its binding mode.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3437-2
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Re-examining the procedure for simulating polymer T using molecular dynamics.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3439-0
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A density functional theory study of the decomposition mechanism of nitroglycerin.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3440-7
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A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3390-0
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Docking-assisted 3D-QSAR studies on xanthones as α-glucosidase inhibitors.
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- Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3438-1
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