Anish Thakkelapally

Rutgers University

student-facilitator

HPC Experience

Researched in a quantum chemistry computing lab with Professor David Case.
-Developed scripts to execute molecular modeling simulations in the field of afnmr, to estimate chemical shifts of biomolecules based on
fragmentation and quantum chemical calculations.
-Analyzed outputs of AMBER molecular modeling package, an assortment of biomolecular simulation programs (including afnmr).
- All the simulations were computation intensive and were simulated together utilizing multiple CPUs and GPUs on a high-performance
computing system.

Researched in the particulate systems lab with Professor Rohit Ramachandran.
-Parallelized a population-balance model (PBM) for a granulation process to execute calculations on several nodes of HPC system
- The PBM was parallelized using MPI and OMP