Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 4
Results: 44
First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C fullerene.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1929, doi. 10.1007/s00894-013-1758-3
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Computational design of glutamate dehydrogenase in Bacillus subtilis natto.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1919, doi. 10.1007/s00894-013-1755-6
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Ab initio molecular dynamics simulation on the formation process of He@C synthesized by explosion.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1705, doi. 10.1007/s00894-012-1737-0
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Study of deformation and shape recovery of NiTi nanowires under torsion.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1883, doi. 10.1007/s00894-013-1752-9
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Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-HO complex in electronic excited state.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1913, doi. 10.1007/s00894-012-1710-y
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Theoretical study of the kinetics of reactions of the monohalogenated methanes with atomic chlorine.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1489, doi. 10.1007/s00894-012-1709-4
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Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1597, doi. 10.1007/s00894-012-1719-2
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Investigations of dipeptide structures containing pyrrolysine as N-terminal residues: a DFT study in gas and aqueous phase.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1901, doi. 10.1007/s00894-013-1754-7
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Study of the aggregation mechanism of polyglutamine peptides using replica exchange molecular dynamics simulations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1627, doi. 10.1007/s00894-012-1712-9
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Structural and energetic insights into sequence-specific interaction in DNA-drug recognition: development of affinity predictor and analysis of binding selectivity.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1573, doi. 10.1007/s00894-012-1722-7
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Theoretical investigation on ruthenium tetraazaporphyrin as potential nitric oxide carrier in biological systems.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1727, doi. 10.1007/s00894-012-1715-6
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Comparative modeling of Rab6 proteins: identification of key residues and their interactions with guanine nucleotides.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1891, doi. 10.1007/s00894-012-1746-z
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Silicon-doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1667, doi. 10.1007/s00894-012-1733-4
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Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1473, doi. 10.1007/s00894-012-1690-y
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Computational study of energetic nitrogen-rich derivatives of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1853, doi. 10.1007/s00894-013-1756-5
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Mechanistic investigations of Al(OH) oligomerization mechanisms.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1565, doi. 10.1007/s00894-012-1718-3
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Microsolvation and hydration enthalpies of CaCO(HO) ( n = 0-16) and CO(HO) ( n = 0-14): an ab initio study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1459, doi. 10.1007/s00894-012-1707-6
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Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1779, doi. 10.1007/s00894-012-1681-z
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Interactions of selected indole derivatives with phospholipase A: in silico and in vitro analysis.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1811, doi. 10.1007/s00894-012-1741-4
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DFT studies on the intrinsic conformational properties of non-ionic pyrrolysine in gas phase.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1695, doi. 10.1007/s00894-012-1740-5
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Dynamic motion of La atom inside the C ( D) cage: a relativistic DFT study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1591, doi. 10.1007/s00894-012-1703-x
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Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1553, doi. 10.1007/s00894-012-1723-6
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Theoretical study and rate constant calculations for the reactions of SiHX with CF and CH radicals (X = F, Cl).
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1515, doi. 10.1007/s00894-012-1704-9
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Study of DNA base-Li doped SiC nanotubes in aqueous solutions: a computer simulation study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1605, doi. 10.1007/s00894-012-1721-8
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First-principles study of ammonium ions and their hydration in montmorillonites.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1875, doi. 10.1007/s00894-012-1748-x
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Rational design of the survivin/CDK4 complex by combining protein-protein docking and molecular dynamics simulations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1507, doi. 10.1007/s00894-012-1705-8
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Shape entropy's response to molecular ionization.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1677, doi. 10.1007/s00894-012-1725-4
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Determination of key receptor-ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1751, doi. 10.1007/s00894-012-1731-6
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Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1835, doi. 10.1007/s00894-012-1742-3
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Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1819, doi. 10.1007/s00894-012-1745-0
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Theoretical investigation into optical and electronic properties of 1,8-naphthalimide derivatives.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1685, doi. 10.1007/s00894-012-1734-3
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Theoretical studies on the unimolecular decomposition of nitroglycerin.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1617, doi. 10.1007/s00894-012-1724-5
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Computational study and peptide inhibitors design for the CDK9 - cyclin T1 complex.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1711, doi. 10.1007/s00894-012-1735-2
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Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1641, doi. 10.1007/s00894-012-1738-z
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DFT study on the reactions of ClO/BrO with RCl (R = CH, CH, and CH) in gas phase.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1739, doi. 10.1007/s00894-012-1736-1
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Probing the structural, electronic and magnetic properties of multicenter FeS, FeS and FeS clusters.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1527, doi. 10.1007/s00894-012-1714-7
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DFT studies of the adsorption and dissociation of HO on the Al cluster: origins of this reactivity and the mechanism for H release.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1789, doi. 10.1007/s00894-012-1730-7
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Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1537, doi. 10.1007/s00894-012-1677-8
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Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)Cl and its new analogues Zn(DAT)Cl.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1583, doi. 10.1007/s00894-012-1728-1
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Zwitterion l-cysteine adsorbed on the Au cluster: enhancement of infrared active normal modes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1937, doi. 10.1007/s00894-013-1763-6
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Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1865, doi. 10.1007/s00894-012-1743-2
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Targeted molecular dynamics (TMD) of the full-length KcsA potassium channel: on the role of the cytoplasmic domain in the opening process.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1651, doi. 10.1007/s00894-012-1726-3
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Homology model of nonmuscle myosin heavy chain IIA and binding mode analysis with its inhibitor blebbistatin.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1801, doi. 10.1007/s00894-012-1750-3
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Microsolvation of Mg, Ca: strong influence of formal charges in hydrogen bond networks.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1763, doi. 10.1007/s00894-012-1716-5
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