“Only the Initiates Will Have the Secrets Revealed”: Computational Chemists and the Openness of Scientific Software

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. We aim to address the difficult relationships between scientific modeling methods and the software implementing these methods throughout the 1990s. Developing, using, licensing, and distributing software leads to multiple tensions among the actors in intertwined academic and industrial contexts. The Computational Chemistry mailing List (CCL), created in 1991, constitutes a valuable corpus for revealing the tensions associated with software within the community. We analyze in detail two flame wars that exemplify these tensions. We conclude that models and software must be addressed together. Interrelations between both imply that openness in computational science is complex.

[1]  B. Park.  Between Accuracy and Manageability: Computational Imperatives in Quantum Chemistry , 2009 .

[2]  R. B. Hermann,et al.  The Development of Computational Chemistry in the United States , 2007 .

[3]  Richard R. John.  The computer boys take over: computers, programmers, and the politics of technical expertise , 2014 .

[4]  Buhm Soon B. S. Park,et al.  The 'Hyperbola of Quantum Chemistry': the Changing Practice and Identity of a Scientific Discipline in the Early Years of Electronic Digital Computers, 1945-65 , 2003 .

[5]  Philip Mirowski.  The Effortless Economy of Science , 2004 .

[6]  Michael Mandiberg,et al.  The Social Media Reader , 2012 .

[7]  Donald B. Boyd,et al.  How Computational Chemistry Became Important in the Pharmaceutical Industry , 2007 .

[8]  Anne Beaulieu,et al.  Studying Mailing Lists: text, temporality, interaction and materiality at the intersection of email and the web , 2011 .

[9]  Jan K. Labanowski,et al.  Electronic mailing lists and chemical research: a case study , 1996 .

[10]  P. David,et al.  Toward a new economics of science , 1994 .

[11]  Georg von Krogh,et al.  Special issue on open source software development , 2003 .

[12]  Donald B. Boyd.  Quantum Chemistry Program Exchange, Facilitator of Theoretical and Computational Chemistry in Pre-Internet History , 2013 .

[13]  Joseph A. November.  Early Biomedical Computing and the Roots of Evidence-Based Medicine , 2011, IEEE Annals of the History of Computing.

[14]  Jon Agar,et al.  What Difference Did Computers Make? , 2006 .

[15]  Neil Pollock,et al.  Generification Work in the Production of Organizational Software Packages , 2022 .

[16]  John Krige,et al.  Companion to science in the twentieth century , 2003 .

[17]  D. B. Boyd.  The Computational Chemistry Literature , 2007 .

[18]  Alán Aspuru-Guzik.  Neither Physics nor Chemistry: A History of Quantum Chemistry , 2012 .

[19]  Mary Jo Nye,et al.  From Chemical Philosophy to Theoretical Chemistry: Dynamics of Matter and Dynamics of Disciplines, 1800-1950 , 1994 .

[20]  Martin Campbell-Kelly,et al.  The History of the History of Software , 2007, IEEE Annals of the History of Computing.

[21]  William Aspray,et al.  Computer Science and the Computer Revolution , 2001 .

[22]  David C. Mowery,et al.  Learning to Patent: Institutional Experience, Learning, and the Characteristics of U.S. University Patents After the Bayh-Dole Act, 1981-1992 , 2002 .

[23]  M. Akrich,et al.  Débordements : mélanges offerts à Michel Callon , 2010 .

[24]  Allen B Richon.  Current status and future direction of the molecular modeling industry. , 2008, Drug discovery today.

[25]  David J. Stump,et al.  The Disunity of Science: Boundaries, Contexts, and Power , 1998 .

[26]  M. T. Høybye,et al.  Handbook of Emergent Technologies in Social Research , 2011 .

[27]  Patrice Flichy,et al.  The internet imaginaire , 2007 .

[28]  Garland R. Marshall,et al.  Impediments to the scientific method , 1989, J. Comput. Aided Mol. Des..

[29]  Matt Spencer,et al.  Brittleness and Bureaucracy: Software as a Material for Science , 2015, Perspectives on Science.

[30]  Y. Rabkin.  Technological Innovation in Science: The Adoption of Infrared Spectroscopy by Chemists , 1987, Isis.

[31]  John Rudolph,et al.  Creating the Market University: How Academic Science Became an Economic Engine , 2013 .

[32]  Peter A. Chow-White,et al.  Bidirectional Shaping and Spaces of Convergence , 2012 .

[33]  Anna K. Turnage,et al.  Email Flaming Behaviors and Organizational Conflict , 2007, J. Comput. Mediat. Commun..

[34]  Mary Jo Nye,et al.  The modern physical and mathematical sciences , 2003 .

[35]  Richard W. Counts.  What is computational chemistry? , 1987, J. Comput. Aided Mol. Des..

[36]  Paul Humphreys,et al.  Extending Ourselves: Computational Science, Empiricism, and Scientific Method , 2004 .

[37]  Robin Williams,et al.  Global Software and its Provenance: Generification Work in the Production of Organisational Software Packages , 2009, Configuring User-Designer Relations.

[38]  Thomas Nickles,et al.  Characterizing the Robustness of Science , 2012 .

[39]  L. Berlin.  From Airline Reservations to Sonic the Hedgehog: A History of the Software Industry , 2005, Business History Review.

[40]  M. Jones.  Entrepreneurial Science , 2009 .

[41]  Ann Johnson,et al.  Modeling Molecules: Computational Nanotechnology as a Knowledge Community , 2009, Perspectives on Science.

[42]  Frédéric Wieber,et al.  Multiple Means of Determination and Multiple Constraints of Construction: Robustness and Strategies for Modeling Macromolecular Objects , 2012 .

[43]  Gary Rhoades,et al.  The Emergence of a Competitiveness Research and Development Policy Coalition and the Commercialization of Academic Science and Technology , 1996 .

[44]  David Alan Grier,et al.  A social history of Bitnet and Listserv, 1985-1991 , 2000, IEEE Annals of the History of Computing.

[45]  Michael S. Mahoney,et al.  What Makes the History of Software Hard , 2008, IEEE Annals of the History of Computing.

[46]  Martin Campbell-Kelly,et al.  Not Only Microsoft: The Maturing of the Personal Computer Software Industry, 1982–1995 , 2001, Business History Review.

[47]  Pierre-Benoit Joly,et al.  On the economics of techno-scientific promises , 2010 .