Hi, my name is Varun Gopal! 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. I am studying the behavior of small molecules, proteins, and enzymes using molecular dynamics simulations. Recently, I have been exploring machine learning applications in this area, such as through machine learning interatomic potentials. Check out my website, where I have posted notes and tutorials on some of these topics!
I am currently searching for a full-time position. I prefer to work at the intersection of data science and chemistry/chemical engineering, but I am also open to other industries. If you think my skill set overlaps well with an open position, please feel free to contact me!
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Solvent-Inclusive ML/MM Simulations: Assessments of Structural, Dynamical, and Thermodynamic Accuracy Varun Gopal, Clara Kirkvold, Adrian Gordon, Jason Goodpaster, and Sapna Sarupria Journal of Chemical Information and Modeling Article ASAP DOI: 10.1021/acs.jcim.5c01939
Associated code available at: GitHub Repository
- 📧 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