Saha, Arjun

Assistant Professor
Chemistry & Biochemistry

Computer Aided Drug Design, Multiscale Simulation

BSc. in Chemistry, University of North Bengal, Siliguri, West Bengal, India
MSc. in Chemistry, University of North Bengal, Siliguri, West Bengal, India
Ph.D. in Physical Chemistry, Indiana University, Bloomington (Distinguished Professor Krishnan Raghavachari)
Post-Doctoral Scientist, Janssen: Pharmaceutical Companies of Johnson & Johnson, San Diego
Post-Doctoral Research Associate, University of Southern California, Los Angeles, (Distinguished Professor Arieh Warshel, 2013 Chemistry Nobel Laureate)

LinkedIn, Google Scholar


Research Area
Research in Saha lab will involve development and application of novel computational chemistry and biophysics approaches to gain fundamental understanding of remarkable biological processes and their relation to complex diseases. This knowledge will further be used to design small molecules either to inhibit or to enhance particular biological function facilitating drug discovery for cancer and nondegenerative diseases (e.g., Alzheimer’s, Parkinson’s, Dementia). To achieve this goal, state-of-the-art computer aided drug discovery techniques will be implemented in collaboration with medicinal chemistry, biochemistry and experimental biophysical research groups (both in academia and in pharmaceutical industry). Researchers in Saha lab will develop skills and expertise in advanced molecular modeling techniques (e.g., Machine Learning, Coarse grained Molecular Dynamics, Quantum Mechanics/Molecular Mechanics, Cheminformatics) as well as simulated exposure to computational drug discovery research as in Big Pharma.


  • Understanding protein misfolding through machine learning and large-scale molecular dynamics simulation.
  • Design of covalent inhibitors for ubiquitin proteasome system through computational enzymology.
  • Understanding mechanochemical process in motor proteins through electrostatic-enhanced coarse-grained molecular dynamics.

Selected Publications (*Corresponding author)