Hi, my name is Varun Gopal. Welcome to my GitHub profile!
I am a graduate student in chemical engineering at the University of Minnesota - Twin Cities. My research work is at the intersection of computational chemistry and machine learning. Curently, I am studying the behavior of small molecules, proteins, and enzymes using molecular dynamics simulations. Recently, I have been exploring the applications of machine learning in this area - such as through machine learning interatomic potentials.
- 📧 Email: gopal145[at]umn[dot]edu
- 💼 LinkedIn: https://www.linkedin.com/in/varun--gopal
MD Engines:
- GROMACS
- OpenMM
Models:
- Machine-learned potentials: DeepMD, ANI
- Coarse-grained potentials: Martini 2 & 3, SIRAH
MD-related Tools:
- MDAnalysis
- Plumed
Programming:
- Languages: Python, Shell
- Concepts: Functional program, OOP
HPC:
- Slurm
- PBS