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Impact of intermolecular hydrogen bond on structural properties of phenylboronic acid: quantum chemical and X‐ray study
The molecular structure and properties of phenylboronic acid were investigated experimentally using X-ray structural analysis and spectroscopic methods. Infrared (IR) spectroscopy measurements wereExpand
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Upstream stimulatory factor is involved in the regulation of the human calcyclin (S100A6) gene.
Calcyclin (S100A6) is a calcium-binding protein overexpressed in several tumor cell lines including melanoma with high metastatic activity. The calcyclin gene promoter fragment -361/-167 activatesExpand
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On the Oligomeric State of DJ-1 Protein and Its Mutants Associated with Parkinson Disease
Mutations in the DJ-1 protein are present in patients suffering from familial Parkinson disease. Here we use computational methods and biological assays to investigate the relationship between DJ-1Expand
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Effects of tryptophan residue fluorination on streptavidin stability and biotin–streptavidin interactions via molecular dynamics simulations
AbstractDue to its highly specific and very strong binding, the (strept)avidin–biotin system forms the basis for numerous applications in the life sciences: immunoassays, DNA detection systems,Expand
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Synthesis, analgesic activity and computational study of new isothiazolopyridines of Mannich base type.
A series of new 4-arylpiperazine derivatives of isothiazolopyridine of Mannich base type and their non-4-arylpiperazine analogues (3 and 4) were synthesized and assayed as potential analgesic agents.Expand
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Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses
The new European chemicals regulation Registration, Evaluation, Authorization and Restriction of Chemicals entered into force in June 2007 and accelerated the development of quantitativeExpand
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Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.
Car-Parrinello molecular dynamics (CPMD) study was performed for an anharmonic system-an intramolecularly hydrogen bonded Mannich-base-type compound, 4,5-dimethyl-2(N,N-dimethylaminemethyl)phenol, toExpand
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Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment.
2D free energy surfaces V = V(rOH, rO...O) for the intramolecular H-bond in the title compound were calculated by the DFT method and used in the calculation of primary and secondary chemical shiftsExpand
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Counter-propagation artificial neural network as a tool for the independent variable selection: Structure-mutagenicity study on aromatic amines
The counter-propagation artificial neural network (CP ANN) technique was applied for the independent variable selection and for structure-mutagenic potency modeling on a set of 95 aromatic andExpand
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Spectroscopic properties of a strongly anharmonic Mannich base N-oxide.
Car-Parrinello molecular dynamics simulations in vacuum and in the solid state are performed on a strongly anharmonic system, namely, 2-(N-diethylamino-N-oxymethyl)-4,6-dichlorophenol, to investigateExpand
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