SEMINAR: The Solvent Sets the Tempo: Rhythms of Interaction in Molecular Systems (MAT, CHEM, PHYS, BIO)

Abstract: Molecular systems often behave not because of strong interactions, but because weak, solvent-mediated effects select which dynamical pathways are accessible. In this talk, I will show how solvent dynamics shape interaction pathways that control molecular stability and self-assembly. Using simulation studies of biologics-relevant systems, I will discuss how arginine and binary excipient mixtures tune folding pathways by modulating solvent structure and suppressing destabilizing interactions. I will also connect these ideas to trajectory-based methods, such as LeaPP, that identify distinct interaction-driven pathways in crystallization by leveraging the time evolution of local environments. Together, these results highlight a unifying physical picture in which solvent-mediated coupling governs both stability and pathway selection across molecular systems.

Bio: Dr. Sapna Sarupria is an associate professor in the department of Chemistry at the University of Minnesota, Twin Cities (UMN). Before joining UMN in Fall 2021, she was an associate professor in the department of Chemical and Biomolecular Engineering at Clemson University. She received her Master’s from Texas A & M University and her Ph.D. from Rensselaer Polytechnic Institute. She was a postdoctoral researcher in Princeton University. Her research focuses on using molecular simulations to tease out the underlying phenomena governing material behavior. Her research lab integrates molecular simulations and machine learning, and works closely with wet-lab experimentalists. She received the NSF CAREER award, ACS COMP Outstanding Junior Faculty Award, Clemson’s Board of Trustees Award of Excellence and the CoMSEF Impact Award. She is the co-founder of the NSF-funded Institute of Computational Molecular Science Education (I-CoMSE). She is also the co-director of the NSF-funded National Research Traineeship program (NRT) Data-Driven Discovery and Engineering from Atoms to Processes (3DEAP) housed in the CEMS and Chemistry departments at UMN.