Получено распределение электронной плотности трех транс- и цис- изомеров метилового красного с помощью квантово-химических расчётов (DFT) функционалом B3LYP. Изучены внутримолекулярные слабые взаимодействия в рамках «квантовой теории атомов молекулах» (QTAIM). The electron density distribution of three trans- and cis -forms methyl red is obtained by the B3LYP approximation. comparison intramole...

Although they share certain biological properties with nucleic acid based infectious agents, prions, the causative agents of invariably fatal, transmissible neurodegenerative disorders such as bovine spongiform encephalopathy, sheep scrapie, and human Creutzfeldt Jakob disease, propagate by conformational templating of host encoded proteins. Once thought to be unique to these diseases, this mec...

UNLABELLED A relational database has been developed based on the results from the application of the DynDom program to a number of proteins for which multiple X-ray conformers are available. The database is populated via a web-based tool that allows visitors to the website to run the DynDom program server-side by selecting pairs of X-ray conformers by Protein Data Bank code and chain identifier...

The relative populations of two amino-hydroxy conformers of cytosine, differing in rotation of the OH group by approximately 180 degrees , were selectively and repeatedly manipulated with narrowband, near-infrared laser light. For cytosine monomers isolated in a low-temperature Ar matrix, laser irradiations at 7013 cm(-1) and at 7034 cm(-1) were found to induce effective transformations of the ...

Four substituted cis and trans-4,5-dihydroxyhexahydropyridazines that were expected to undergo pH induced conformational switching were synthesized and carefully investigated by NMR analyses and calculations. For two of the compounds a large difference in pKa existed between the two possible chair conformers and for one compound this resulted in conformational switching as a result of pH change...

The IR low-temperature Ar and Kr matrix spectra of l-isoserine were registered for the first time and interpreted by means of the anharmonic DFT frequencies calculated at the B3LYP/aug-cc-pVTZ and B3LYP/aug-cc-pVDZ levels. 54 l-isoserine conformers were predicted to be stable at the B3LYP/aug-cc-pVDZ level. Population of the 8 most stable conformers was based on the QCISD/aug-cc-pVDZ energies, ...