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A group of 45 students from across the United States attended summer school at OSU to learn about Molecular Sciences

Collaborative NSF project brings students from across the U.S. to OSU for education in Molecular Sciences

Thursday, September 22, 2022

Media Contact: Kristi Wheeler | Manager, CEAT marketing and Communications | 405-744-5831 |

Dr. Jindal K. Shah, an associate professor and Anadarko Petroleum Chair in the School of Chemical Engineering, hosted a five-day molecular dynamics and Monte Carlo (MD-MC) Summer School at Oklahoma State University in July as a part of an NSF-funded project “Collaborative Research: CyberTraining: Implementation: Medium: Establishing A Sustainable Ecosystem for Computational Molecular Science Training and Education.” 

The project provides $1 million in funding and is a collaborative effort among Dr. Jindal K. Shah (Oklahoma State University), Dr. Neeraj Rai (Mississippi State University, Lead Institution), Dr. Eric Jankowski (Boise State University), Dr. Sapna Sarupria (University of Minnesota), and Dr. Michael Shirts (University of Colorado). The funding has resulted in the establishment of the Institute of Computational and Molecular Science Education (i-CoMSE).

As a part of the project, Shah and Rai organized two, in-person summer schools this year. The team is planning two, in-person summer workshops and an online winter workshop every year from 2022-2025. The topics of the summer schools cover a broad range of computational techniques such as electronic structure calculations, Monte Carlo and molecular dynamics simulations, data science and machine learning.

A total of 45 participants (21 belonging to underrepresented groups in STEM) from across the U.S. attended the summer school. The course content focused on the theory of Monte Carlo and molecular dynamics techniques along with hands-on activities on high-performance computing resources. Several attendees shared their research at a poster session held in ENDEAVOR. In addition to the technical content, participants also learned about diversity, equity, and inclusion through a workshop led by Drs. Jankowski and Sarupria. 

“It is heartening to see that we are also providing students in the summer school an opportunity to learn what it means to be a responsible researcher through the perspective of diversity, equity, and inclusion,” Shah said. “Computational techniques and data science are becoming an integral part of almost every science and engineering discipline. I am delighted to have the opportunity to be involved in educating the next-generation of scientists and engineers in such techniques, which will continue to play an important role in understanding how biomolecules, catalysts, novel solvents, and polymers work at the molecular level. Such knowledge is crucial in designing new materials to address the challenges we face today in terms of energy, environment, and healthcare."

Dr. Shah concluded by noting that OSU provided an ideal environment to host the workshops. 

“It was great to showcase what OSU has to offer in terms of hospitality, multimedia classroom experience, and a space for disseminating research. I am looking forward to contributing to the workshops and eager to host yet-another workshop at OSU in the summer of 2025,” Shah said.

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