3 research outputs found
The Quest to Quit: an Exploration of the Cessation - Relapse Cycle of Cigarette Smoking
The smoker's perspective is seldom sought in cessation research. Consequently, cessation approaches may be less effective because they are not based on assumptions and interpretations shared by those who smoke. Understanding how chronic relapsing smokers interpret their predicament could enhance cessation approaches,
improving the chances for complete, permanent cessation. To generate such an understanding, five participants were recruited who had attempted to quit smoking several times. Aiming for depth rather than breadth, multiple interviews were conducted with each participant, who also kept an event diary, recording current smoking,
nicotine withdrawal, lapsing and relapsing. Narratology, a biographical method of symbolic interactionism drawing on thematic, structural, and dialogic analysis, was used to elicit the participants' points of view from interview and diary data. The findings show that participants make sense of their chronic relapsing through a master narrative of 'willpower versus weakness'. Meanwhile, the tobacco control domain is largely driven by 'cost', and subsidised treatments are driven by the 'addiction' master narrative. This gap between ways of making sense of smoking and relapse can cause self-stigma, reducing the likelihood that quitting will be attempted and that quit attempts will succeed. Changes are proposed to mitigate the negative effects on self-efficacy
brought about through the present approach to tobacco control. Ways to improve the effectiveness of existing treatments are suggested. Finally, the value of the narrative method is highlighted, with suggestions for its use in research where elucidating the insider
point of view may improve treatment outcomes
Discovery of Most Stable Structures of Neutral and Anionic Phenylalanine through Automated Scanning of Tautomeric and Conformational Spaces
We
have developed a software tool for combinatorial generation
of tautomers and conformers of small molecules. We have demonstrated
it by performing a systematic search for the most stable structures
of neutral and anionic phenylalanine (Phe) using electronic structure
methods. For the neutral canonical tautomer we found out that the
conformers <i>with</i> and <i>without</i> the
intramolecular (O)ÂH···NH<sub>2</sub> hydrogen bond
are similarly stable, within the error bars of our method. A unique
IR signature of the conformer without the hydrogen bond has been identified.
We also considered anions of Phe, both valence type and dipole-bound.
We have found out that tautomers resulting from proton transfer from
the carboxylic OH to the phenyl ring do support valence anions that
are vertically strongly bound, with electron vertical detachment energies
(VDE) in a range of 3.2–3.5 eV. The most stable conformer of
these valence anions remains adiabatically unbound with respect to
the canonical neutral by only 2.17 kcal/mol at the CCSDÂ(T)/aug-cc-pVDZ
level. On the basis of our past experience with valence anions of
nucleic acid bases, we suggest that the valence anions of Phe identified
in this report can be observed experimentally. The most stable conformer
of canonical Phe is characterized by an adiabatic electron affinity
of 53 meV (a dipole-bound state)
Intermolecular Interactions between Molecules in Various Conformational States: The Dimer of Oxalic Acid
We considered stability of the dimer
of oxalic acid. The global
minimum energy structure identified by us is stabilized by two inter-
and four intramolecular hydrogen bonds, whereas the most stable structure
identified in previous studies is supported by two inter- and three
intramolecular hydrogen bonds. The latter structure proves to be less
stable by 25 meV than the former. The global minimum stability results
from a balancing act between a moderately attractive two-body interaction
energy and small repulsive one-body terms. We have analyzed zero-point
vibrational corrections to the stability of various conformers of
oxalic acid and their dimers. We have found that minimum energy structures
with the most stabilizing sets of hydrogen bonds have the largest
zero-point vibrational energy, contrary to a naive anticipation based
on red shifts of OH stretching modes involved in hydrogen bonds