Simulations and Advanced Methods for Probing Energy Landscapes


We use molecular simulations and statistical mechanics to study condensed phase phenomena. We also develop and apply rare event path sampling techniques. Our current projects include ice and hydrate nucleation, protein and peptide on surfaces, polyamide desalination membranes, enzymatic breakdown of polymers, and stabilization of vaccine. Our projects are motivated by applications in energy, biology and sustainable technologies.

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About Dr. Sapna Sarupria


Associate Professor, Department of Chemistry

Using state-of-the-art tools of molecular modeling, computer simulations, and statistical mechanics, Dr. Sarupria's research focuses on surface-driven phenomena. The central theme encompassing her research involves developing cutting-edge sampling techniques in molecular simulations and applying them in understanding long-standing problems in condensed matter. Our group recently developed novel transition path sampling methods and software to enable large-scale implementation in high-performance computing infrastructures. These methods will be used to study ice nucleation, and reactions in condensed phases, including enzymatic reactions.

Along with research, Dr. Sarupria is passionate about enhancing diversity, inclusion and equity in academia and more broadly in society. She has actively mentored students and faculty from various backgrounds and enjoys building bridges across different cultures.

About the SAMPEL Group


Learn about our group's research and mentoring philosophy

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We value diversity, inclusion and equity

Recent publications


Differences in solvation thermodynamics of oxygenates at Pt/Al2O3 perimeter versus Pt (111) terrace sites
Ricardo A Garcia Carcamo, Xiaohong Zhang, Ali Estejab, Jiarun Zhou, Bryan J Hare, Carsten Sievers, Sapna Sarupria, Rachel B Getman. 26, 105980, (2023) iScience

Machine learning for molecular simulations of crystal nucleation and growth
Sapna Sarupria, Steven W. Hall, Jutta Rogal. 47, (2022) MRS Bulletin

Practical guide to replica exchange transition interface sampling and forward flux sampling
Steven W. Hall, Grisell Díaz Leines, Sapna Sarupria, Jutta Rogal. 156, 200901, (2022) The Journal of Chemical Physics

The Middle Science: Traversing Scale In Complex Many-Body Systems
Aurora E. Clark, Henry Adams, Rigoberto Hernandez, Anna I. Krylov, Anders M. N. Niklasson, Sapna Sarupria, Yusu Wang, Stefan M. Wild, and Qian Yang. 7, 1271-1287, (2021) ACS Central Science

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