Dr. Sapna Sarupria

The Sarupria group uses molecular dynamics (MD) simulations to study soft matter and condensed phases. Their expertise is in pushing the limits of MD simulations by developing and applying rare event methods to study processes such as nucleation. These processes involve high free energy barriers and are typically inaccessible through straightforward MD simulations. They also study large biological systems such as viruses and large protein assemblies. These involve performing large scale all-atom simulations with explicit water.

Current projects using MSI include:

• Virus stabilization using additives
• Simulations of nucleation of salt systems using path sampling techiques
• Development of path sampling techniques
• Studying heterogeneous ice nucleation
• Peptide adsorption on surfaces
• Self-assembly of peptides
• Enzyme engineering using molecular dynamics, QM/MM, and path sampling
• Transport through nanoporous membranes (zeolites)
• GPCR pharmacology
• mRNA delivery via polymer systems
• Machine learning for generative design of interfaces