MolSSI Software Scientist: Dr. Jessica Nash
Jessica Nash is a Software Scientist and the Education Lead where she leads and contributes to projects across all of MolSSI’s core efforts. Jessica’s background is in molecular dynamics and biomolecular simulation. Dr. Nash joined MolSSI in 2017 after earning her Ph.D. in Materials Science and Engineering from NC State, where she worked on computational modeling of DNA materials.
At MolSSI, Dr. Nash is the technical lead for MolSSI’s Descriptor Libraries project, a full-stack application developed in collaboration with the NSF Center for Computer Assisted Synthesis. She also leads MolSSI’s efforts and community development for MDTraj, a widely used library for molecular dynamics trajectory analysis. Her technical work spans simulation drivers, documentation systems, web applications, and data platforms, using technologies including Python, C++, FastAPI, and React. Dr. Nash’s research interests span molecular dynamics, force field methods, and cheminformatics.
Dr. Nash serves as MolSSI’s Education Lead and Principal Investigator of the Faculty Development Program, Accelerating Curricular Transformation in the Computational Molecular Sciences (ACT-CMS). This program is a collaborative effort with Dr. Ashley McDonald of Cal Poly to provide training to university faculty and to integrate programming and computation into molecular sciences curricula. This effort funds MolSSI’s Faculty Fellowship program. As Education Lead, Jessica has taught thousands of students in workshops and webinars, and directs MolSSI’s educational platform serving researchers worldwide. Since 2020, she also serves as adjunct faculty for UC Berkeley’s Molecular Science and Software Engineering (MSSE) program.
To read the previous profile of Dr. Nash (written around 2021, see this page).