Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 4
Results: 32
A theoretical study on the hydrogen-bonding interactions between flavonoids and ethanol/water.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2968-2
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A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2967-3
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A dynamics prediction of nitromethane → methyl nitrite isomerization in external electric field.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2966-4
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Melt-phase behavior of collapsed PMMA/PVC chains revealed by multiscale simulations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2963-7
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A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 → 3) linkage flavonols.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2961-9
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Investigation of the effect of erythrosine B on amyloid beta peptide using molecular modeling.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2960-x
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The mechanisms for N-heterocyclic olefin-catalyzed formation of cyclic carbonate from CO<sub>2</sub> and propargylic alcohols.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2959-3
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Impacts of the charged residues mutation S48E/N62H on the thermostability and unfolding behavior of cold shock protein: insights from molecular dynamics simulation with Gō model.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2958-4
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KRAKENX: software for the generation of alignment-independent 3D descriptors.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2957-5
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N–H bond cleavage of ammonia on graphene-like B<sub>36</sub> borophene: DFT studies.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2954-8
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Free energy calculation provides insight into the action mechanism of selective PARP-1 inhibitor.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2952-x
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Theoretical study of the effect of N-oxides on the performances of energetic compounds.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2951-y
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Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2950-z
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Methane activation on nickel oxide clusters with a concerted mechanism: a density functional theory study of the effect of silica support.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2947-7
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The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2946-8
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Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2945-9
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Homology modeling, docking, and molecular dynamics simulation of the receptor GALR2 and its interactions with galanin and a positive allosteric modulator.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2944-x
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Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2942-z
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Mapping the intrinsically disordered properties of the flexible loop domain of Bcl-2: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2940-1
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Theoretical prediction of complexes with a sulfur–carbon triple bond: SCX<sup>2+</sup>, SCXF<sup>+</sup>, and SCXF<sub>2</sub> (X = Be, Mg, Ca)
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2938-8
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Hydrogen bonded and stacked geometries of the temozolomide dimer.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2934-z
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Structural Insight for Roles of DR5 Death Domain Mutations on Oligomerization of DR5 Death Domain–FADD Complex in the Death-Inducing Signaling Complex Formation: A Computational Study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 89, doi. 10.1007/s00894-016-2941-0
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Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 86, doi. 10.1007/s00894-016-2936-x
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Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 84, doi. 10.1007/s00894-016-2953-9
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How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 85, doi. 10.1007/s00894-016-2937-9
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Density functional study of H<sub>2</sub>Omolecule adsorption on α-U(001) surface.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 88, doi. 10.1007/s00894-016-2956-6
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Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 87, doi. 10.1007/s00894-016-2955-7
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Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 81, doi. 10.1007/s00894-016-2948-6
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Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 82, doi. 10.1007/s00894-016-2939-7
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Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 80, doi. 10.1007/s00894-016-2949-5
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PDP-CON: prediction of domain/linker residues in protein sequences using a consensus approach.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 72, doi. 10.1007/s00894-016-2933-0
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Functional analysis of the binding model of microbial inulinases using docking and molecular dynamics simulation.
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- Journal of Molecular Modeling, 2016, v. 22, n. 4, p. 1, doi. 10.1007/s00894-016-2935-y
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