Research themes
Shukla group is developing computational and experimental methods to enable the investigation of biological systems in atomistic detail. As we move from a static structural picture to a dynamic ensemble view of protein structure and function, novel computational and experimental paradigms are required for obtaining quantitative understanding of biological phenomena.
- Computational Methods Development. Develop AI/ML and molecular dynamics simulation based methods for mechanistic understanding and design of molecular systems.
- High-Throughout Experiments. Protein engineering and drug discovery using high-throughput experimental techniques in synergy with machine learning methods.
- Mechanistic understanding of molecular systems. Develop and employ computational and experimental tools to elucidate mechanistic principles that regulate function at the molecular scale. In particular, our group is focused on two specific problems of chemical perception and molecular transport.
