Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 7
Results: 23
A novel way to calculate the diffusivity of water in carbon nanotubes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3373-1
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Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3370-4
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Donation and back-donation analyzed through a charge transfer model based on density functional theory.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3368-y
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Potential inhibitory effect of indolizine derivatives on the two enzymes: nicotinamide phosphoribosyltransferase and beta lactamase, a molecular dynamics study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3363-3
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Is the hydrophobic core a universal structural element in proteins?
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3367-z
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Stability of rolled-up GaAs nanotubes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3371-3
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Energetics and reactivity of small beryllium deuterides.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3362-4
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Identification and characterization of intramolecular γ-halo interaction in d complexes: a theoretical approach.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3387-8
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Salt-bridge networks within globular and disordered proteins: characterizing trends for designable interactions.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3376-y
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EPSP synthase flexibility is determinant to its function: computational molecular dynamics and metadynamics studies.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3372-2
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Experimental and theoretical description of the optical properties of Myrcia sylvatica essential oil.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3365-1
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Decoupled side chain and backbone dynamics for proton translocation - M2 of influenza A.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3389-6
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A QM/MM study on the enzymatic inactivation of cefotaxime.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3379-8
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Interaction of the interleukin 8 protein with a sodium dodecyl sulfate micelle: A computer simulation study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3386-9
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Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3364-2
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Ensemble-based virtual screening: identification of a potential allosteric inhibitor of Bcr-Abl.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3384-y
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Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3383-z
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An in-silico insight into the substrate binding characteristics of the active site of amorpha-4, 11-diene synthase, a key enzyme in artemisinin biosynthesis.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3374-0
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Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3381-1
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Perturbation of hydrogen bonding in hydrated pyrrole-2-carboxaldehyde complexes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3380-2
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The addition reactions of germylenoid HGeAlCl with ethylene: a theoretical investigation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3375-z
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Configurations and characteristics of boron and B clusters.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3377-x
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Effects of varying the 6-position oxidation state of hexopyranoses: a systematic comparative computational analysis of 48 monosaccharide stereoisomers.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3385-x
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