Bob Gotwals: Sharing the rich alchemy of computing, science, and discovery

Computational science is a passion for Gotwals, who brings NCSSM students the rare opportunity to learn skills often not introduced until graduate school.

Bob Gotwals is on a roll. Last spring, he landed two gifts of software from developers Optibrium and Cresset for his medicinal chemistry class, valued at about $25,000, enabling students to predict properties for known drugs, design new compounds based on predictive models, and visualize how compounds interact. This fall, after two years of talking with Schrodinger, a computational software developer, he landed more than 100 licenses — valued at $50,000 — for NCSSM materials science and computational science classes. Most recently, the National Science Foundation-supported Extreme Science and Engineering Discovery Environment (XSEDE) granted Gotwals’ request for 25,000 hours of time for his students on a supercomputer — plus an extra 5,000 hours.

As Optibrium awarded licenses to NCSSM, CEO Matthew Segall said, “I was very impressed to hear about such an ambitious course, exposing high school students to the concepts of medicinal chemistry.” “This is typically a graduate-level course,” Gotwals says. “It’s a pretty unique opportunity for our students.”

Unique opportunities are what Gotwals has been bringing to Science and Math students since his appointment here in 2006. Instructor Myra Halpin, then dean of science, hired him to teach the computational chemistry and medicinal chemistry classes that he had begun teaching at NCSSM a few years earlier — as a computational science educator with the Shodor Foundation, a Durham-based nonprofit dedicated to furthering computational science education.

“Our senior-level computational chemistry and medicinal chemistry courses are unique in country” for high schools, Gotwals says. “Other kids may be doing some of this work in the context of a narrow research project; while here it’s almost a full graduate-level course — we look at the math, the theory, the methods, the applications, and complete a research project.”

‘I like codes’
Gotwals’ path from anesthesia tech in the U.S. Navy to NCSSM teacher involves many twists and turns; the common theme is people recognizing and seizing on his abilities. At 18, he enlisted in the Navy and was stationed at Cherry Point for four years. He enrolled in undergraduate chemistry at East Carolina while working at the base hospital. After four years, he entered the reserves. He moved to Greenville to finish his chemistry degree, but on campus that summer he was hired to serve as an itinerant Braille teacher for 22 counties in eastern North Carolina. “I had been learning Braille since I was seven, I transcribed all through middle school and high school,” Gotwals says. “I like codes.” 

He was asked to work with a deaf and blind student in Roanoke Rapids, with the school system offering to pay him to take a sign language course at East Carolina University (ECU). The university ended up hiring him to work as a sign language interpreter in ECU classrooms. “In the summer of 1980, they sent me to Rochester for a summer boot camp program in interpreting. There was a new federal program to train science and math teachers to work with deaf kids.” At Rochester, Gotwals was recruited for a double masters’ degree, in science education at the University of Rochester and in education of the hearing-impaired at Rochester Institute of Technology/National Technical Institute of the Deaf. He still hadn’t completed his senior year of chemistry, mind you, but ECU let him do that while at UR/RIT and also working full-time as an interpreter. “I hated my life, I had no life,” he remembers of that time.

He was assigned to a Toronto high school for his student teaching. He arrived at 8 a.m. on the first day to find a classroom of 10 deaf students but no supervising teacher. By noon he learned that the teacher had gone into emergency childbirth. So Gotwals taught a full semester himself, including the last month after his student teaching term was complete.

After graduate school, he taught one year at a residential school for the deaf, then joined Gallaudet University, the nation’s only college for the deaf, in Washington, D.C. “As I tell my students now,” he says, “‘I spent six years teaching chemistry and computer science and didn’t open my mouth once.’” When a movement to hire only deaf faculty swept Gallaudet, Gotwals moved to Montgomery Blair High, a magnet school much like NCSSM. He remembers walking in the door his first day and a woman buttonholing him right off the bat to help her coach SuperQuest, a team of students competing in supercomputing and modeling contests. “That’s how I got into computational science,” he says. “The bug bit really hard. I thought, ‘This is the way I need to be doing science.’”

When an opportunity to work with a supercomputing center in Research Triangle Park opened, Gotwals opted to move his young family to North Carolina, appreciating the lower cost of living and higher quality of life compared to suburban D.C. As a computational science educator, he worked with high school and university students and research scientists, teaching them how to use the $20 million supercomputer, capable of a trillion calculations per second. “It was the first teraflop public supercomputer in the country,” Gotwals says. “It grew out of a consortium of universities that decided we need a centralized supercomputer. It was very successful.”

When the state’s legislature opted to stop funding the center, Gotwals moved to the Shodor Foundation, where he eventually began volunteer teaching at NCSSM. “I knew NCSSM was the place to try out a computational chemistry class. If it didn’t work with the kids here, it wasn’t going to work.”  

‘Students don’t know they shouldn’t be able to do this’

By definition, computational science is multidisciplinary, applying computer simulations and models to solve scientific problems in place of lab experimentation. In some cases, these models require massive amounts of calculations. That’s why he’s excited about his latest acquisition of supercomputing time. The National Science Foundation’s XSEDE program, through partner institution Pittsburgh Supercomputing Center, approved his proposal for time on the Bridges Regular Memory supercomputer. The first class of NCSSM-trained supercomputing students will begin learning the machine during the October NCSSM Online weekend.

Over the past summer, Gotwals was named a visiting scholar with Elena Jakubikova’s computational chemistry research group at NC State. Jakubikova had just applied for supercomputing time, “and she told me, ‘You should, too.’ So I asked for 25,000 hours and they gave me 30,000. It’s probably worth $1,500, but the potential value far exceeds the dollar value. It’s the first supercomputing access we’ve had since I’ve been at NCSSM. We’ve tried to run stuff on our servers, but they’re not powerful enough. Finally we have access to big-kid computers to do some serious scientific computing.”

Two years after Gotwals arrived at NCSSM, the online program started. He volunteered his computational chemistry and medicinal chemistry classes to the programs. “They lent themselves to online, because I don’t have to worry about labs, about boxing up beakers and equipment for students,” he says. “It just sort of exploded.”

Working in collaboration with the Jackson Lab mouse genomics lab in Maine over the last 10 years, he developed a bio-informatics and computational biology class, his third online offering. He’s also developed an introduction to computational science for juniors who want to get a taste of the work, and then a scientific programming course for students who aren’t interested in the life sciences.

Clearly Gotwals has a high threshold for work. In addition to his five classes — two residential, three online, with 104 students — he helps each summer with the Bridge program for incoming students, and he interviews candidates for military service. And then there are the bees — he’s agreed to look after NCSSM’s resident bees, something he does at home, too.

One motivation, he says, is knowing that he’s giving NCSSM students marketable skills by teaching them such advanced skills.

“The way I advertise my classes to parents and students, I tell them ‘You use your AP courses to get into college, you need to do those. My goal is that once you get into college, you have some marketable skills that a researcher will pay you for. You could go work in an undergrad lab as a freshman, which is very hard for freshmen to land.’ I’ve been pretty successful, that’s my motivation.

“Our students don’t know that they shouldn’t be able to do this work. Our kids are intellectually ambitious, they are risk takers, they want these challenges.”

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