Editorial Cite This: J. Chem. Inf. Model. XXXX, XXX, XXX−XXX
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Women in Computational Chemistry
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Bonn, Germany, is well-known for her major contribution to the development of ab initio quantum chemical methods for the study of molecular properties and chemical reactions6,7 and their application in many fields of physics and chemistry. Meanwhile, Elena Galpern’s Ph.D. thesis on quantum calculation of the stability of carbon cages in 1973 predicted the existence and stability of buckmisterfullerene (C60), long before it was produced experimentally. Harold Kroto, Richard Smalley, and Robert Curl were the first to report the experimental production and observation of C60,8 which later won them the 1996 Nobel Prize in Chemistry for their discovery of fullerene. Although the prediction was very important and significant, Galpern’s publication of the work in the Proceedings of the Soviet Academy of Science,9 unfortunately, did not receive the same recognition as those accorded to Kroto, Smalley, and Curl. Today, computational chemistry is not only limited to quantum calculations, as the field is now broadly described as the use of computer modeling, simulation, and computational techniques, to study and understand the structures and properties of molecules comprising different states of matter. Of course, computational chemistry is not the only field that has disparity in the participation between men and women. However, gender issues in this field are less rife today than yesteryears. As estimated by the UNESCO Institute for Statistics (UIS), less than 30% of the world’s researchers in the general area of Science, Technology, Engineering, and Mathematics (STEM) are women.10 The subject of women in STEM and the challenges that women in science face continue to be part of national and international conversation.11−16 This editorial, hence, does not attempt to delve further on the issues of gender equality in Science or especially in Computational Chemistry. In fact, we would like to highlight here that by the time the field of Computational Chemistry once again received recognition when Martin Karplus, Michael Levitt, and Arieh Warshel were awarded the 2013 Nobel Prize in Chemistry, for constructing powerful models that are now being used to understand and predict chemical processes, women in many parts of the world were able to lead in both academic and research, as can be seen in http://iopenshell.usc.edu/wtc/. Yet, we must appreciate that the challenges for female computational scientists are different in different countries. In general, many female scientists throughout their careers will experience less pay,15,17,18 more frequent interruptions,16,20 fewer opportunities for leadership,19,20 slower advancement through academic ranks,21 and fewer or smaller research grants than similarly or less qualified male scientists.17,18 Women have also been underrepresented in scientific communications,17 conferences,22 summits and gatherings and, in general, the proportion of female speakers at best is 20%.23 Thus, many efforts seek to address these issues. Such efforts include tracking gender ratios at conferences22 and
arie Curie, as a scientist, advanced not only science but also women in science. Her discovery of radioactivity and radioactive elements polonium and radium further proved the existence of subatomic particles. Yet, at the same time, her winning the Noble Prizes in Physics (1903) and in Chemistry (1911), respectively, not only paved the way for many of us today but also helped forever change how the world perceived women in science. For radioactivity to be appreciated, the understanding of quantum mechanics was required. However, quantum mechanics was not initiated by the study of radioactivity but by the study of radiation from a blackbody by Max Planck in the 1900s. The basics of quantum mechanics were further developed as early as the 1920s; however, its applications were limited to only very small systems. Until the advent of computers in the 1960s, chemistry remained very much an experimental science, with theoretical chemistry being limited to pencil and paper. With the advent of computing it became possible to numerically encode the analytical equations of years past and to solve them, in many cases iteratively, on these new architectures. Thus, computational chemistry as a field was born. The field gained significant recognition when Walter Kohn and John Pople won the Nobel Prize in Chemistry in 1998. At the early stage of computational chemistry, the science of applying quantum mechanics to chemical phenomena progressed only slowly. John Pople understood the massive potential which computers have to bring quantum chemistry forward. He developed easy-to-use methods for the general chemists which were effective to compute interesting properties such as molecular structure and binding energies for the chemical bonds. These methods packaged in a computer program called GAUSSIAN that contains theoretical model chemistry where quantum mechanical equations are solved through a series of more refined approximations.1 Earlier, Walter Kohn, together with Pierre Hohenberg2 and Lu J. Sham,3 presented density functional theory (DFT) demonstrating that the average charge density of electrons at all points in space provides all the information needed for a complete description of the system. Although DFT theory was developed in 1964, it was not until 1992 when Pople added DFT to GAUSSIAN4 that it became widely applied in the study of structures and chemical reactions. These landmark works of Kohn and Pople have allowed chemists to calculate the properties of molecules and solids on computers, without performing experiments in the laboratory. During the era of Walter Kohn and John Pople, similar to many areas in the physical sciences, there were only a small handful of women researching in Computational Chemistry; hence, the field was very much male dominated. Around that time, women only made up about 1−2% of the community of scientists working in this area of chemistry,5 as witnessed by two distinguished computational chemists Sigrid Peyerimhoff and Elena Galpern. Peyerimhoff, Professor Emerita at the Mulliken Center for Theoretical Chemistry University of © XXXX American Chemical Society
Special Issue: Women in Computational Chemistry
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DOI: 10.1021/acs.jcim.8b00642 J. Chem. Inf. Model. XXXX, XXX, XXX−XXX
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providing guidelines to achieve conference speaker gender balance.24 FemEx, a project funded by the Norwegian Centre for Theoretical and Computational Chemistry (CTCC) and the Research Council of Norway, for “promoting female excellence in theoretical and computational chemistry through conference and scientific meetings”, is another excellent example of an endeavour to remove gender disparity.23 Recently, in a demographic analysis of two major computational Gordon Research Conferences and the COMP Division of the ACS, presented in the Journal of Chemical Information and Modeling (JCIM), Holloway and McGaughey showed that women are at least as well represented in Computational Chemistry and there is a rising tide of women attending, contributing to, and deciding the content of professional meetings in the field of Computational Chemistry.25 In celebrating International Women’s Day 2019, JCIM will be publishing a special issue on Women in Computational Chemistry. This issue is an effort by JCIM that strives to work actively toward eradicating the gender gap in Theoretical and Computational Chemistry. We would like to invite our fellow female scientists to submit a manuscript for this special issue. We welcome all types of manuscripts, which are consistent with the objectives of JCIM such as full articles, perspectives, reviews, letters, and application notes (more information about the manuscript types can be obtained from http://pubs.acs. org/paragonplus/submission/jcisd8/jcisd8_authguide.pdf). We welcome all authors irrespective of their gender; however, for the manuscript to be considered for the publication in this special issue, the first or corresponding author(s) must be female. We ask interested scientists to submit manuscripts for this special issue by December 1, 2018. We hope this issue will not only be a platform for us to disseminate seminal works but also to set inspiring examples of female role models and create a network of peers that will instigate change for the new generation of Women in Science in the field of Computational Chemistry.
REFERENCES
(1) Hehre, W. J.; Lathan, W. A.; Ditchfield, R.; Newton; Pople, J. A. Gaussian 70. Quantum Chemistry Program Exchange: Program No. 237; 1970. (2) Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864−B871. (3) Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133− A1138. (4) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; HeadGordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92/ DFT; Gaussian, Inc.: Pittsburgh, PA, 1993. (5) Hargittai, M. Women scientists: Reflections, Challenges, and Breaking Boundaries. Oxford University Press: New York, 2015. (6) Buenker, R. J.; Peyerimhoff, S. D. Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study. Chem. Rev. 1974, 74, 127−188. (7) Buenker, R. J.; Peyerimhoff, S. D. CI method for the study of general molecular potentials. Theoretica chimica acta 1968, 12, 183− 199. (8) Kroto, H. W.; Heath, J. R.; O’Brien, S. C.; Curl, R. F.; Smalley, R. E. C60: Buckminsterfullerene. Nature 1985, 318, 162. (9) Botchvar, D. E.; Galpern, E. G. About hypothetical systems: carbododecahedron, s-icosaedron and carbo-s-icosaedron (in Russia). Dokl. AN SSSR 1973, 209. (10) UNESCO Institute for Statistics. Women in Science; 2017. (11) Wilson, A. K. Challenges and opportunities for women in science. Nature Reviews Chemistry 2017, 1, 0042. (12) www.sciencedaily.com/releases/2014/08/140811124956.htm, 2014. (13) Ceci, S. J.; Williams, W. M. Understanding current causes of women’s underrepresentation in science. Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 3157−3162. (14) Asimaki, A.; Zenzefilis, V.; Koustourakis, G. The Access and Development of Female Academics in the University Field in Greece: University of Patras Case Study. Open Journal of Social Sciences 2016, 03, 150. (15) Graham, J. W.; Smith, S. A. Gender differences in employment and earnings in science and engineering in the US. Economics of Education Review 2005, 24, 341−354. (16) Mavriplis, C.; Heller, R. S.; Beil, C.; Dam, K.; Yassinskaya, N.; Shaw, M.; Sorensen, C. Mind the Gap: Women in STEM Career Breaks. J. Technol. Manage. Innovat. 2010, 5, 12. (17) Wenneras, C.; Wold, A. Nepotism and sexism in peer-review. Nature 1997, 387, 341−3. (18) Shen, H. Inequality quantified: Mind the gender gap. Nature 2013, 495, 22−4. (19) Jackson, J. F. L.; O’Callaghan, E. M. What Do We Know About Glass Ceiling Effects? A Taxonomy and Critical Review to Inform Higher Education Research. Research in Higher Education 2009, 50, 460−482. (20) Blair-Loy, M.; Rogers, L. E.; Glaser, D.; Wong, Y. L. A.; Abraham, D.; Cosman, P. C. Gender in Engineering Departments: Are there Gender Differences in Interruptions of Academic Job Talks? Social Sciences 2017, 6, 29. (21) MLA Committee on the Status of Women in the Profession. Standing Still: The Associate Professor Survey. Profession 2009, 2009, 313−350. (22) Kalejta, R. F.; Palmenberg, A. C. Gender Parity Trends for Invited Speakers at Four Prominent Virology Conference Series. J. Virol. 2017, DOI: 10.1128/JVI.00739-17. (23) Mennucci, B.; Eisenstein, O.; Fliegl, H.; Hopmann, K. H.; ̂ Helgaker, T.; Ruud, K. FemEx, Ä ifemale excellence in theoretical and computational chemistry. Int. J. Quantum Chem. 2015, 115, 1195− 1196.
Habibah A Wahab†,* Rommie E. Amaro‡,* Zoe Cournia∥,* †
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Editorial
School of Pharmaceutical Sciences, Universiti Sains Malaysia, 11800 Minden, Pulau Pinang Malaysia ‡ Department of Chemistry and Biochemistry, University of California, San Diego, 3234 Urey Hall, #0340, 9500 Gilman Drive, La Jolla, California 92093-0340, United States ∥ Biomedical Research Foundation, Academy of Athens, 11527 Athens, Greece
AUTHOR INFORMATION
Corresponding Authors
*E-mail:
[email protected] (H.A.W.). *E-mail:
[email protected] (R.E.A.). *E-mail:
[email protected] (Z.C.). ORCID
Habibah A Wahab: 0000-0002-8353-8679 Rommie E. Amaro: 0000-0002-9275-9553 Zoe Cournia: 0000-0001-9287-364X Notes
Views expressed in this editorial are those of the authors and not necessarily the views of the ACS. B
DOI: 10.1021/acs.jcim.8b00642 J. Chem. Inf. Model. XXXX, XXX, XXX−XXX
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(24) Martin, J. L. Ten Simple Rules to Achieve Conference Speaker Gender Balance. PLoS Comput. Biol. 2014, 10, e1003903. (25) Holloway, M. K.; McGaughey, G. B. Computational Chemistry: A Rising Tide of Women. J. Chem. Inf. Model. 2018, 58, 911−915.
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DOI: 10.1021/acs.jcim.8b00642 J. Chem. Inf. Model. XXXX, XXX, XXX−XXX
