Flavonols are compounds with radical-scavenging activities that can prevent the harmful effects of free radicals. Their activity has attracted significant attention. Recently, quantum chemistry-based methodologies have significantly improved understanding due to dramatic increases in computational power and software improvements. A standardized analysis method for estimating radical scavenging ...

Native molten globules are the most folded kind of intrinsically disordered proteins. Little is known about the mechanism by which native molten globules bind to their cognate ligands to form fully folded complexes. The nuclear coactivator binding domain (NCBD) of CREB binding protein is particularly interesting in this respect as structural studies of its complexes have shown that NCBD folds i...

We estimate the CIMS sensitivity for the hydroxyhydroperoxides (ISOPOOH) and hydroperoxyaldehydes (HPALD) from the ion-molecule collision rate, calculated using the parameterization of Su and Chesnavich [1]. This requires knowledge of the average dipole moment and polarizibility of the neutral species. We obtain these parameters for the species of interest from ab initio calulations. For accura...

The High accuracy extrapolated ab initio thermochemistry (HEAT) protocol has been applied to a variety of commonly studied chemical species in order to obtain the thermodynamic energy values of their relevant states – primarily ground states but not necessarily. The work aims to extend the growing list of molecules already treated by the protocol, computed purely from theoretical standpoint wit...

Many molecules exhibit multiple rotational isomers (conformers) that interconvert thermally and are difficult to isolate. Consequently, a precise characterization of their role in chemical reactions has proven challenging. We have probed the reactivity of specific conformers by using an experimental technique based on their spatial separation in a molecular beam by electrostatic deflection. The...

The minimum energy conformations of dApdA have been examined for their suitability as buildings blocks of the single stranded coil form of polynucleotides. Calculations of the characteristic ratio C difference = less than ro greater than 2/n liter2 were made for a polymer generated from all the low energy conformers, as well as for selected combinations. A polymer composed of a conformer with o...

Zeolites, having widespread applications in chemical industries, are often synthesized using organic templates. These can be cost-prohibitive, motivating investigations into their role in promoting crystallization. Herein, the relationship between framework structure, chemical composition, synthesis conditions and the conformation of the occluded, economical template tetraethylammonium (TEA+ ) ...

Rotationally resolved electronic spectra of the vibrationless origin and of eight vibronic bands of 5-methoxyindole (5MOI) have been measured and analyzed using an evolutionary strategy approach. The experimental results are compared to the results of ab initio calculations. All vibronic bands can be explained by absorption of a single conformer, which unambiguously has been shown to be the ant...

Amphiphilic molecular baskets were obtained by attaching facially amphiphilic cholate groups to a covalent scaffold (calix[4]arene or 1,3,5-2,4,6-hexasubstituted benzene). In a solvent mixture consisting of mostly a nonpolar solvent (i.e., CCl4) and a polar solvent (i.e., DMSO), the hydrophilic faces of cholates turned inward to form a reversed-micelle-like conformer whose stability was strongl...