منابع مشابه
Tuning of Thioredoxin Redox Properties by Intramolecular Hydrogen Bonds
Thioredoxin-like proteins contain a characteristic C-x-x-C active site motif and are involved in a large number of biological processes ranging from electron transfer, cellular redox level maintenance, and regulation of cellular processes. The mechanism for deprotonation of the buried C-terminal active site cysteine in thioredoxin, necessary for dissociation of the mixed-disulfide intermediate ...
متن کاملCompeting Intramolecular vs. Intermolecular Hydrogen Bonds in Solution
A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011) or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostati...
متن کاملDFT and AIM studies of intramolecular hydrogen bonds in dicoumarols
Density functional calculations with Becke’s three parameter hybrid method using the correlation functional of Lee, Yang and Parr (B3LYP) were carried out for 3,30-benzylidenebis(4-hydroxycoumarin) (phenyldicoumarol, PhDC), 3,30-methylenebis(4-hydroxycoumarin) (dicoumarol, DC) and the parent compound, 4-hydroxycoumarin (4-HC). Different basis sets were tested in the course of the calculations: ...
متن کاملNMR and IR Investigations of Strong Intramolecular Hydrogen Bonds.
For the purpose of this review, strong hydrogen bonds have been defined on the basis of experimental data, such as OH stretching wavenumbers, νOH, and OH chemical shifts, δOH (in the latter case, after correction for ring current effects). Limits for O-H···Y systems are taken as 2800 > νOH > 1800 cm-1, and 19 ppm > δOH > 15 ppm. Recent results as well as an account of theoretical advances are p...
متن کاملInfrared spectroscopic study of C7 intramolecular hydrogen bonds in peptides.
The ir-spectra in the N-H stretching region of Piv-Pro-NHMe and Boc-Pro-NHMe have been studied in carbon tetrachloride and chloroform solutions over a wide range of concentrations. Based on the concentration dependence of the N-H stretching bands, i t has been shown that the characteristic N-H stretching band due to the C7 intramolecular hydrogen bond is around 3335 cm-'. Intermolecular hydroge...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2013
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c3cp50962a