Anika Nagpal '27: Undergraduate Research Fellow at SAMPEL Lab (PI: Dr. Sapna Sarupria), Department of Chemistry and Chemical Theory Center, University of Minnesota – Twin Cities

About the Organization

This was my second summer working with the SAMPEL Lab, which uses molecular simulations and statistical mechanics in projects with applications in energy, sustainable technology, and biology.

Major Project

Last summer, I worked on using molecular dynamics to engineer enzymes from scratch–a promising avenue to design sustainable technologies like plastic-degrading enzymes and cancer therapeutics with increased catalytic efficiency. This summer, I developed a workflow in ORCA to to perform quantum chemistry calculations on enzyme-substrate complexes, supporting validation with higher level theory. Workflow development included:

• Troubleshooting different methods of system preparation
• Running tests to optimize computing resources
• Analyzing numerical outputs and comparing to literature values
• Compiling and reviewing literature on QM/MM and enzyme engineering
  
  

What I Learned

• Deepened my understanding of QM/MM theory, DFT, and enzyme catalysis
• Strengthened my skills in high performance computing
• Learned the value of the patience required while debugging complex workflows
  
  

Impact on Career Goals

This experience strengthened my interest in sustainable technology development and inspired me to explore the intersection of experimental and computational chemistry.

Internship funded by Gormley Internship Fund