Molecular Modeling and Computer Simulations of Condensed Matter

Sarupria group uses molecular modeling, statistical mechanics and computer simulations to study aqueous, polymeric and biological systems. We develop and use multiscale modeling techniques and enhanced sampling techniques to study challenging problems in molecular simulations.

Accessing the inaccessible

Modeling clouds: Heterogeneous Ice Nucleation

Modeling Gas Hydrates

Fouling Resistant Membranes

Proteins at interfaces

Designing Enzymes


Sarupria group's ice work gets press interest!

ACS wrote up an excellent article on our research and this was followed up with press meeting at the ACS meeting.

Siva Dasetty and Ryan DeFever graduate!!

Siva and Ryan were hooded with their doctoral degrees on August 5, 2019.

More news..

Recent publications

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

Building A Scalable Forward Flux Sampling Framework using Big Data and HPC
RS DeFever, W Hanger, J Kilgannon, A Apon, S Sarupria, and L Ngo
(2019) Practice and Experience in Advanced Research Computing

Simulations of interfacial processes: Recent advances in force field development
S Dasetty, P Meza-Morales, S Sarupria, and RB Getman
23 138-145 (2019) Current Opinion in Chemical Engineering
More publications..


Funding agencies

Check Sarupria group's GitHub page

Job openings

Sarupria group has a postdoc opening for simulations of biomolecular systems. Please find additional information on the position here

Sarupria group has PhD openings. If you are interested in the research work carried out in this group, please write to Dr. Sarupria at: