Researcher → Artificial Intelligence | Computational Chemistry | Drug Discovery
- I have a background in pharmacy with deep interest in the intersection of chemistry and biology
- Currently I focus on optimizing forcefields for parametrization of small- and macro-molecules.
- Enhance sampling techniques and deep learning are also on the front burner to facilitate the use of molecular dynamics to answer many chemical and biological questions.
- Ligand protein interactions — Using Ambertools in traditional molecular dynamics simulations.
- Ligand DNA interactions — Using enhanced sampling techniques for global energy minimum search
- Machine and Deep learning — Extracting the massive data from molecular dynamics for feature learning and binding/interaction dynamics
I am open to collaborations on this
- Machine/deep learning potentials for ligand and macromolecules
- Reaction cordinate search and enhanced sampling
- How to extract, tokenize and use massive information from MD trajectory
