Semiempirical Study of the Bergman Reaction: Towards a Computationally Efficient and Accurate Method for Modeling Enediyne Anticancer Antibiotics

Over the past 7 years, the enediyne anticancer antibiotics have been widely studied due to their DNA cleaving ability. The focus of these antibiotics, represented by kedarcidin chromophore, neocarzinostatin chromophore, calicheamicin, esperamicin A, and dynemicin A, is on the enediyne moiety contained within each of these antibiotics. In its inactive form, the moiety is benign to its environment. Upon suitable activation, the system undergoes a Bergman cycloaromatization proceeding through a 1,4-dehydrobenzene diradical intermediate. It is this diradical intermediate that is thought to cleave double-stranded dna through hydrogen atom abstraction. Semiempirical, semiempiricalci, Hartree–Fock ab initio, and mp2 electron correlation methods have been used to investigate the inactive hex-3-ene-1,5-diyne reactant, the 1,4-dehydrobenzene diradical, and a transition state structure of the Bergman reaction. Geometries calculated with different basis sets and by semiempirical methods have been used for single-point calculations using electron correlation methods. These results are compared with the best experimental and theoretical results reported in the literature. Implications of these results for computational studies of the enediyne anticancer antibiotics are discussed.

Double Take Project: Using Applied Theatre For Campus Climate Change

Despite research gathered in the Campus Climate Report, I believe that it underrepresented the student experience of the social scene. The document primarily served as an identification tool for four major problems on campus: binge drinking, sexual assault, diversity, and disengagement in the classroom. Double Take Project also identifies similar issues however, this project uses theatrical techniques to gather the anecdotal reality of the student perspective. Double Take Project expands beyond the Campus Climate Report to inspire dialogue in a variety of student-to-student interactions and, more importantly, the project seeks action and solution plans. The social scene dominates our culture and its many issues result in concern for the safety, self-identity, and development of Bucknell students into thriving adults. Double Take Project is rooted in the belief that theatre is a palpable tool for social change. Over the course of many events, Double Take Project has utilized facets of theatre to provide opportunities to voice discontent, widen perception of normalcy on campus, and inspire confidence to act on personal beliefs. The Double Take Project uses many Applied Theatre methods to impact the social scene. For example, I conducted 36 student interviews and transformed the stories into a one-woman show, Rage Behind Curtains, which I performed at multiple venues across campus. I also used interviews to create a radio show airing one story per day. I conducted ten workshops with student groups, Fraternities and Sororities, and in the classroom utilizing Augusto Boal’s Theatre of the Oppressed (TO) techniques. I also created a “social scene confessional” where I stood outside the Elaine Langone Center with a sign that read, “Tell me a story about the social scene” from a wide variety of Bucknell students. Finally, I have assembled a Forum Theatre Company based on Augusto Boal’s method of the spect-actor, utilizing participants as both actors and spectators in the theatre piece. All of the names indicated in this paper have been altered to protect the identity of the participants. While planning events and conducting various theatrical experiences, I learned that there are a series of internal and external issues contributing to our social environment. Internally, students are conflicted with personal beliefs while battling outward social pressure. Whether they are on the outskirts or center of the social scene determines their response to this conflict. For example, I have discovered that students on the borders of the social culture respond with criticism because they feel excluded, whereas the student’s centrally involved critique the culture in private and while their persona appears to not want change. Externally, there are many structural issues that contribute to the current social climate such as without Fraternity meal plans, Cafeteria space is not sufficient to feed all of the students, exclusive party culture, and gendered housing. Through meetings with Deans and staff, I have learned there are also problems between administration and students, resulting in resentment and blame. Although addressing structural issues would instigate immediate change, in my opinion, internal student conflicts are the primary cause for the current negative social atmosphere. I believe that pressure to conform is rooted in lack of personal identity. Because students simply do not know themselves, they form strong social groups that become the definition of themselves. Without confident self-awareness, large and powerful groups coerce students to accept social norms resulting in the individual’s outward distaste for change, yet internal discomfort.