JCIM Celebrates Women in Computational Chemistry - ACS Axial
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JCIM Celebrates Women in Computational Chemistry

“Women have also been underrepresented in scientific communications, conferences, summits and gatherings and, in general, the proportion of female speakers at best is 20%,” notes a recent editorial in the Journal of Chemical Information and Modeling. In support of the International Women’s Day 2019 theme “Balance for Better” and to address gender parity in science, JCIM extended an open invitation to all female computational chemists around the world to showcase excellent science and submit high-quality manuscripts for consideration of publication in a special issue, “Women in Computational Chemistry.” While all authors are welcome to submit their work to the journal, irrespective of their gender, the Special Issue required the first or corresponding author(s) must be female, as this undertaking was aimed toward eradicating the gender gap in the field.

To celebrate the issue, I talked with four remarkable women in computational chemistry why they wanted to get into the field and who inspired them.

Rika Kobayashi

What woman has inspired you in the field of Comp Chem?

Benedetta Mennucci (University of Pisa) — she is the whole package. Not only is she at the forefront of method development in the field of solvation theory but she is an ace coder. Her research is of very high quality and she is an amazing teacher. I have learned so much from her and value her friendship.

What inspired you to get into the Comp Chem field?

I am of a generation that did not study computer science. My university enrollment adviser crossed out computer science on my form saying that it would be too hard for me because I was female and put in biology instead. It was my worst subject. However, the University of Sydney offered a Year in Industry between second and third year, and I was placed at BHP Research Labs, grinding coal and recording its spectra. My boss noticed I was interested in the spectral analysis and got me involved in running the associated computer programs. When I returned to Sydney, I decided to do a computational chemistry honor’s project. In those days, there were really only two usable ab initio computational chemistry programs — Gaussian and CADPAC. Gaussian was a bit too black box for me and I wanted to get inside the workings of the methods so I signed up for a Ph.D. at the University of Cambridge where CADPAC was being developed. I found I had an aptitude for programming and CADPAC was an awesome package to work with so I married the person who wrote it and we have been working together ever since.

Katie Mitchell-Koch

What woman has inspired you in the field of Comp Chem?

I first heard Sharon Hammes-Schiffer speak when I was an undergraduate researcher, and she has continued to inspire me.  I appreciate the breadth and depth of Professor Hammes-Schiffer’s research contributions, and I am always excited to see what new systems she is investigating.

What inspired you to get into the Comp Chem field?

I think in pictures — I dreamed of molecules and reaction mechanisms my first year in college, and that’s how I figured chemistry was definitely the subject for me. I love how computational chemistry provides pictures for us, particularly when we can tinker with the system! In molecular dynamics, we can see the molecules moving and interacting. Then we can change variables- whether physical (like temperature or solvent) or unphysical (like turning off hydrogen bonding)  and see (literally!) how the system changes. In electronic structure calculations, we can manipulate the structures (for example, change the tautomeric form) and learn about each specific molecular structure’s energetics and spectroscopic properties.  It all adds up to a more complete understanding of the system, especially when we are interpreting experimental spectra and phenomena, and I find that very exciting. 

Orkid Coskuner

What woman has inspired you in the field of Comp Chem?

When I was an undergraduate and graduate student at the University of Cologne in Germany (Chemistry Department), women did not have faculty positions. In fact, I was the only woman in my research group for long years. Therefore, any alive woman in the field of comp chemistry could not inspire me. However, Marie Curie and her persistence inspired me, even though she was not a computational chemist.

What inspired you to get into the Comp Chem field?

Theoreticians always inspired me. Their work helped industry revolutions and experiments and instruments could be designed and produced based on theory. Quantum mechanics, statistical mechanics, thermodynamics, artificial intelligence and bioinformatics as well as fields like neuroinformatics are parts of comp chem or interact with comp chem. I enjoy theory and I loved mathematics, physics, and chemistry, biology and medicine as well as computer sciences. Comp chem area enables me to work on these areas and to play around with theory or strategy development and their applications in areas that are crucial in medicine.

Joanna Trylska

What woman has inspired you in the field of Comp Chem?

Dr. Ivet Bahar (University of Pittsburgh). She always talks with great enthusiasm! About her computational chemistry work and the Gaussian network models that she had developed.

What inspired you to get into the Comp Chem field?

Seeing molecules move on a screen of a computer, which seemed so realistic. I decided that the computational microscope is a way to really “see” and understand biomolecular dynamics and diffusion.

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The JCIM Editors hope that the Special Issue not only serves as a platform for dissemination of seminal works by women, but also 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.

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