PhD (University of Gdansk, Poland); Postdoctoral Research, Ewha Womans University, South Korea
ML- and DL-based drug discovery, quantum sensing materials, atomistic simulation of small- and large-scale systems, ML-based nano-QSAR/QSPR modeling, quantum-classical enzyme design and engineering, and optical probe modeling for neurodegenerative diseases.
Dr. Selvaraj Sengottiyan is a computational chemist and Senior Research Scientist specializing in AI-driven drug discovery, molecular modeling, enzyme engineering, quantum sensing materials, and computational materials science. He earned his PhD from the University of Gdansk for the thesis "From Organic Molecules to the Nanoscale: The Computational Framework to Design and Improve Functional Materials." His doctoral work combined QM, MD, QM/MD umbrella sampling, and ML-based nano-QSAR/QSPR modeling of nanoparticle-protein interactions, with publications in ACS Nano, JPCB, PCCP, and IJMS.
At Quantumzyme, Noor-Enzyme, and Biocon, he used QM/MM and ML-guided methods to engineer enzymes for improved activity, productivity, specificity, and stability. At Ewha Womans University, he worked on AI-assisted CADD for KRAS G12C inhibition and metal-catalyst engineering. He later served as an AI Researcher at Turing. At GSCAR, he advances AI-driven drug discovery and quantum sensor research and is a named inventor on a provisional patent on metal-state sensitivity in metalloenzyme-ligand interactions, along with one submitted publication.