Computational Molecular Science

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, fouling on polyamide membranes, and enzymatic breakdown of polymers. Our projects are motivated by applications in energy, biology and sustainable technologies.

We have moved to the Department of Chemistry, University of Minnesota, MN in Fall 2021.

About Sarupria Group

Learn about Sarupria group research and mentoring philosophy

Recent press coverage of our work

We value diversity, inclusion and equity

Interested in joining our lab? Please write to Dr. Sarupria at

Recent publications

Rational engineering of low temperature activity in thermoalkalophilic Geobacillus thermocatenulatus lipase
Weigao Wang, Siva Dasetty , Sapna Sarupria, and Mark Blenner
174 Page N.A. (2021) Biochemical Engineering Journal

Advancing Rational Control of Peptide–Surface Complexes
Siva Dasetty and Sapna Sarupria
10 2644-2657 (2021) The Journal of Physical Chemisty B

Multivalent Surface Cations Enhance Heterogeneous Freezing of Water on Muscovite Mica
Nurun Nahar Lata, Jiarun Zhou, Pearce Hamilton, Michael Larsen, Sapna Sarupria, and Will Cantrell
11 8682-8689 (2020) The Journal of Physical Chemisty Letters

A generalized deep learning approach for local structure identification in molecular simulations
RS DeFever, C Targonski, SW Hall, MC Smith, and S Sarupria
10 7503-7515 (2019) Chemical Science

More publications...