The purpose of this paper has been to investigate the effect of solvent on radiationless transitions. Two types of the solvent effect have been studied: one is the so-called medium-induced radiationless transition, i.e., the radiationless transition induced by the interaction between the solute and solvent, and the other is the effect of solvent on the radiationless transition through the chang...

The interaction of biomolecules with carbon nanotubes (CNTs) has generated a great deal ofinterest in the past few years. The interaction between B-form single-strand DNA (ssDNA) andsingle-walled carbon nanotubes (SWCNTs) is a subject of intense current interest; however thereare a relatively small number of papers in the literature dealing with interaction of DNA andSWCNTs. In this work we inv...

In the present work, DFT calculations are employed to obtain the optimized structures of 4- acyl pyrazolone tautomers (19 tautomers) using B3LYP/6-311++G** calculations. In addition, molecular parameters, IR frequencies and relative energies are extracted for all tautomers. The existence of aromatic ring, keto tautomer (versus enol tautomer), N-H bond (versus C-H bond) and C=N double bond (vers...

inib-the main external virulence factor of the bacterium listeria monueytogenes- contains seven parallelb-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(met) binding. for better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of jab-crp-ii-sheet ab hull...