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

Interested in joining our lab?


Please write to Dr. Sarupria at or our student contacts: Jonathan Zajac ( and PH Minh (

We value diversity, inclusion and equity

Recent publications


LeaPP: Learning Pathways to Polymorphs through machine learning analysis of atomic trajectories
Steven W. Hall, Porhouy Minh, Sapna Sarupria. (2024) arXiv:2405.09642

Flipping Out: Role of Arginine in Hydrophobic Polymer Collapse
Jonathan W. P. Zajac, Praveen Muralikrishnan, Caryn L. Heldt, Sarah L. Perry, Sapna Sarupria. (2024) arXiv:2403.11305

Exploitation of active site flexibility-low temperature activity relation for engineering broad range temperature active enzymes
Siva Dasetty, Jonathan Zajac and Sapna Sarupria. 8, 1355-1370, (2023) RSC Molecular Systems Design & Engineering

RSeeds: Rigid Seeding Method for Studying Heterogeneous Crystal Nucleation
Tianmu Yuan, Ryan S. DeFever, Jiarun Zhou, Ernesto Carlos Cortes-Morales, and Sapna Sarupria. 127, 4112–4125, (2023) The Journal of Physical Chemistry B

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