“Only the Initiates Will Have the Secrets Revealed”: Software Packages in Computational Chemistry

Lunchtime Lectures
Tuesday, May 21, 2019
12:00 p.m.–1:00 p.m.
Science History Institute
315 Chestnut Street
Philadelphia, PA 19106
United States

Join us for a Lunchtime Lecture by Alexandre Hocquet and Frédéric Wieber, Otlet Fellows at the Science History Institute.

Computational chemistry is a scientific field within which the computer is a pivotal element. This scientific community emerged in the 1980s and was involved with two major industries: the computer manufacturers and the pharmaceutical industry, the latter becoming a potential market for the former through molecular-modeling software packages.

Hocquet and Wieber will address the difficult relationships between scientific modeling methods and the software that implemented these methods throughout the 1990s. Developing, using, licensing, and distributing software leads to multiple tensions among the actors in intertwined academic and industrial contexts.

In order to understand these tensions, Hocquet and Wieber explore the Computational Chemistry List. This mailing list, created in 1991, constitutes a natively digital kind of corpus that reveals how issues of theories, methods, code, reproducibility of results, epistemic transparency, intellectual property, user management, and the commercialization of software are articulated
 

About the Speakers

Alexandre Hocquet and Frédéric Wieber

Alexandre Hocquet and Frédéric Wieber

Alexandre Hocquet (left) and Frédéric Wieber (right).

Alexandre Hocquet is a former computational chemist academic and now a professeur des universités in history of science at the Université de Lorraine and a member of the laboratory Archives Henri-Poincaré—Philosophie et Recherches sur les Sciences et les Technologies. His focus is on STS, particularly the relationships between software and production of knowledge with works on computational chemistry but also Wikipedia and Football Manager. Methodologically, his works rely on the analysis of threaded conversations in web forums or mailing lists.

Frédéric Wieber is maitre de conférences in history and philosophy of science at the Université de Lorraine (Nancy, France). He is a member of the laboratory Archives Henri-Poincaré—Philosophie et Recherches sur les Sciences et les Technologies. He holds a PhD in history and philosophy of science from Université Paris Diderot. His works include papers and chapters on the history of computational chemistry and on the calibration of scientific instruments. He is more generally interested in the tools used in theoretical and computational scientific practices.

About the Series

Lunchtime Lectures are a series of (mostly) weekly, informal talks on the history of chemistry or related subjects, including the history and social studies of science, technology, and medicine. Based on original research (sometimes still in progress), these talks are given by local scholars for an audience of the Institute staff and fellows and interested members of the public.