Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 5
Results: 53
Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2271, doi. 10.1007/s00894-011-1248-4
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Molecular modeling study on the disassembly of dendrimers designed as potential antichagasic and antileishmanial prodrugs.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2257, doi. 10.1007/s00894-011-1244-8
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Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2247, doi. 10.1007/s00894-011-1245-7
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Docking, molecular dynamics and quantitative structure-activity relationship studies for HEPTs and DABOs as HIV-1 reverse transcriptase inhibitors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2185, doi. 10.1007/s00894-011-1236-8
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Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2227, doi. 10.1007/s00894-011-1227-9
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A theoretical study on the reaction mechanism of O with CH• radical.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2219, doi. 10.1007/s00894-011-1241-y
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Molecular dynamics modeling of the sub-THz vibrational absorption of thioredoxin from E. coli.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2209, doi. 10.1007/s00894-011-1238-6
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Automatic prediction of flexible regions improves the accuracy of protein-protein docking models.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2199, doi. 10.1007/s00894-011-1231-0
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DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2241, doi. 10.1007/s00894-011-1242-x
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Influence of point defects on the electronic properties of boron nitride nanosheets.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2175, doi. 10.1007/s00894-011-1233-y
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Putative binding modes of Ku70-SAP domain with double strand DNA: a molecular modeling study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2163, doi. 10.1007/s00894-011-1234-x
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Structure-based characterization of the binding of peptide to the human endophilin-1 Src homology 3 domain using position-dependent noncovalent potential analysis.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2153, doi. 10.1007/s00894-011-1197-y
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Investigating the electronic properties of silicon nanosheets by first-principles calculations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2147, doi. 10.1007/s00894-011-1235-9
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Crystal structure and conformational analysis of s- cis-(acetylacetonato)(ethylenediamine-N,N′-diacetato)-chromium(III).
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2135, doi. 10.1007/s00894-011-1185-2
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A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H, Li, Na, Be or Mg.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2105, doi. 10.1007/s00894-011-1229-7
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Structural insights into human GPCR protein OA1: a computational perspective.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2117, doi. 10.1007/s00894-011-1228-8
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Molecular dynamics simulations on the aggregation behavior of indole type organic dye molecules in dye-sensitized solar cells.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2099, doi. 10.1007/s00894-011-1230-1
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A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moieties.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2079, doi. 10.1007/s00894-011-1232-z
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Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2065, doi. 10.1007/s00894-011-1219-9
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Si-doped graphene: an ideal sensor for NO- or NO-detection and metal-free catalyst for NO-reduction.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2043, doi. 10.1007/s00894-011-1226-x
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Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2055, doi. 10.1007/s00894-011-1224-z
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Transient pockets on XIAP-BIR2: toward the characterization of putative binding sites of small-molecule XIAP inhibitors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2031, doi. 10.1007/s00894-011-1217-y
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Theoretical study of the local reactivity of electrophiles of the type MPR (M = Cu, Ag, Au ;R = −H, -Me, -Ph).
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2021, doi. 10.1007/s00894-011-1213-2
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In silico analysis of Pycnoporus cinnabarinus laccase active site with toxic industrial dyes.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2013, doi. 10.1007/s00894-011-1215-0
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Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPT and QTAIM study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 2003, doi. 10.1007/s00894-011-1221-2
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Computational studies on full-length Ku70 with DNA duplexes: base interactions and a helical path.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1935, doi. 10.1007/s00894-011-1220-3
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Theoretical study of BN: potential precursors of high energy density materials (HEDMs).
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1927, doi. 10.1007/s00894-011-1216-z
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Studies on molecular structure and tautomerism of a vitamin B analog with density functional theory.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1993, doi. 10.1007/s00894-011-1214-1
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Metal-metal interactions in linear tri-, penta-, hepta-, and nona-nuclear ruthenium string complexes.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1961, doi. 10.1007/s00894-011-1225-y
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Modeling translocation dynamics of strand displacement DNA synthesis by DNA polymerase I.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1951, doi. 10.1007/s00894-011-1222-1
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Quantum chemical modeling of the kinetic isotope effect of the carboxylation step in RuBisCO.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1877, doi. 10.1007/s00894-011-1207-0
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Density functional theory study on the interaction between keto-9H guanine and aspartic acid.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1983, doi. 10.1007/s00894-011-1163-8
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Combinatorial screening of polymer precursors for preparation of benzo[α] pyrene imprinted polymer: an ab initio computational approach.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1969, doi. 10.1007/s00894-011-1218-x
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Structure-based functional inference of hypothetical proteins from Mycoplasma hyopneumoniae.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1917, doi. 10.1007/s00894-011-1212-3
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Molecular dynamics simulations of the Bcl-2 protein to predict the structure of its unordered flexible loop domain.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1885, doi. 10.1007/s00894-011-1201-6
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Molecular modeling approach to predict a binding mode for the complex methotrexate-carboxypeptidase G.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1867, doi. 10.1007/s00894-011-1196-z
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Characterization of molecular recognition of Phosphoinositide-3-kinase α inhibitor through molecular dynamics simulation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1907, doi. 10.1007/s00894-011-1211-4
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Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1819, doi. 10.1007/s00894-011-1198-x
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A comparative theoretical study of the catalytic activities of Au and AuAg dimers for CO oxidation.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1809, doi. 10.1007/s00894-011-1210-5
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Assessing the reactivation efficacy of hydroxylamine anion towards VX-inhibited AChE: a computational study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1801, doi. 10.1007/s00894-011-1209-y
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Insights into the structural function of the complex of HIV-1 protease with TMC-126: molecular dynamics simulations and free-energy calculations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1841, doi. 10.1007/s00894-011-1205-2
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In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1855, doi. 10.1007/s00894-011-1204-3
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Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1791, doi. 10.1007/s00894-011-1195-0
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Conformational changes in 2- trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1779, doi. 10.1007/s00894-011-1200-7
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The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1767, doi. 10.1007/s00894-011-1208-z
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Stacking interaction and its role in kynurenic acid binding to glutamate ionotropic receptors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1755, doi. 10.1007/s00894-011-1206-1
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Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1735, doi. 10.1007/s00894-011-1179-0
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Benchmarking of ONIOM method for the study of NH dissociation at open ends of BNNTs.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1729, doi. 10.1007/s00894-011-1202-5
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Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1723, doi. 10.1007/s00894-011-1203-4
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3D modeling and molecular dynamics simulation of an immune-regulatory cytokine, interleukin-10, from the Indian major carp, Catla catla.
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- Journal of Molecular Modeling, 2012, v. 18, n. 5, p. 1713, doi. 10.1007/s00894-011-1194-1
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