The 'Hyperbola of Quantum Chemistry': the Changing Practice and Identity of a Scientific Discipline in the Early Years of Electronic Digital Computers, 1945-65

In 1965, John A. Pope presented a paper entitled 'Two-Dimensional Chart of Quantum Chemistry' to illustrate the inverse relationship between the sophistication of computational methods and the size of molecules under study. This chart, later called the 'hyperbola of quantum chemistry', succinctly summarized the growing tension between the proponents of two different approaches to computation–the ab initio method and semiempirical method–in the early years of electronic digital computers. Examining the development of quantum chemistry after World War II, I focus on the role of computers in shaping disciplinary identity. The availability of high-speed computers in the early 1950s attracted much attention from quantum chemists, and their community took shape through a series of conferences and personal networking. However, this emerging community soon encountered the problem of communication between groups that differed in the degree of reliance they placed on computers. I show the complexity of interactions between computing technology and a scientific discipline, in terms of both forming and splitting the community of quantum chemistry.     

T-cell recognition of chemicals, protein allergens and drugs: towards the development of in vitro assays

Chemicals can elicit T-cell-mediated diseases such as allergic contact dermatitis and adverse drug reactions. Therefore, testing of chemicals, drugs and protein allergens for hazard identification and risk assessment is essential in regulatory toxicology. The seventh amendment of the EU Cosmetics Directive now prohibits the testing of cosmetic ingredients in mice, guinea pigs and other animal species to assess their sensitizing potential. In addition, the EU Chemicals Directive REACh requires the retesting of more than 30,000 chemicals for different toxicological endpoints, including sensitization, requiring vast numbers of animals. Therefore, alternative methods are urgently needed to eventually replace animal testing. Here, we summarize the outcome of an expert meeting in Rome on 7 November 2009 on the development of T-cell-based in vitro assays as tools in immunotoxicology to identify hazardous chemicals and drugs. In addition, we provide an overview of the development of the field over the last two decades.