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