MolSSi Software Scientist: Dr. Levi Naden

At the MolSSI, we have an exceptional team working to create pathways for solving the NSF’s Grand Challenges. Over the next several months, we’ll be introducing each of our staff to you in order to celebrate their impact on the MolSSI.

Dr. Levi Naden is one of our newer Software Scientists. He received his Ph.D. in Chemical Engineering from the University of Virginia under Michael Shirts, and was a postdoctoral research fellow in John Chodera’s lab at the Sloan Kettering Institute.

While working towards his Ph.D., Levi’s research was in classical alchemical free energy techniques, algorithms, and software development. “My work included developing modern free energy code bases with re-usable tools that could be applied to other classical molecular mechanics projects, and incorporating modern algorithms and methods into these projects so others could access them without having to implement the methods themselves,” Levi said.

This field combined several of Levi’s interests: computation, chemical engineering, and imaginative space design. “I’ve always enjoyed computing from a casual and personal standpoint, but I also have thoroughly enjoyed the chemical engineering field I majored in,” Levi explained. “When I searched for a Ph.D. position, I wanted to combine the two and find a computational chemical engineering PI to study under.”

As for imaginative space design, Levi’s particular area of research “often involves designing computational experiments for which we physically would be unable to recreate the conditions in this universe, but we can still gain physical insight from because of how the laws of thermodynamics and statistical inference work.” Finding non-traditional and creative solutions for experiment design–which needed to be tested, validated, and optimized–proved to be exactly the sort of challenge Levi was looking for.

As his program advanced, Levi found himself enjoying the computational side more than the chemical side. The problem? Most of the software he needed to use was underdeveloped. “From a user experience standpoint…it was either difficult to work with, or archaic and had not been updated…in two decades.”

In an effort to continue working in the field he enjoyed, as well as improve the software for future generations of computational chemical engineers, he sought a position that could fulfill both functions, “approaching the problem from the scientific side to bridge the gap between those who are good at development and those who are good at the chemical sciences.”

“I’m driven to make things easier for the broader community and avoid duplication of work,” Levi explained. “I, too, have found my older work…disheveled, disorganized, unable to continue after I am gone. The papers written from that work, although I think impactful, will have nearly zero net impact because anyone trying to expand upon it will have to re-create the base from scratch. We, as a society of scientists, have to stop this cycle of projects and papers ending with their creator, only to be picked up again when someone in another lab five years from now has a similar idea.”

The MolSSI gives Levi and many others the platform, resources, and support to pursue this important work of creating reproducible, interoperable software. “I chose the MolSSI because it was the best choice for trying to meet my motivating goal, it was at the perfect intersection of development and science itself,” he said. “Its mission is to advance the community as a whole; I don’t think there is a more perfect job that both lets me work on something I’m passionate about and is positioned in a way to make an effective impact on the community.”

Thank you, Levi, for your dedication to the computational chemistry community and your eagerness to create better science. We appreciate you!