معرفی
Samik Bose is an Assistant Professor in the Department of Computational Mathematics, Science and Engineering (CMSE) at Michigan State University, affiliated with both the College of Engineering and the College of Natural Science. His research focuses on computational methods for understanding molecular processes, including ligand binding dynamics, drug design, and solvation effects in chemical systems. He employs advanced simulation techniques like Markov State Models, machine learning, and hybrid quantum mechanics/molecular mechanics approaches. His work bridges computational chemistry and biophysics, addressing challenges in drug discovery and molecular mechanisms.
His research interests span computational biophysics, molecular dynamics, and machine learning applications in science. He investigates how molecular interactions underpin biological processes such as protein-ligand binding and ionization, leveraging methods like support vector regression and Monte Carlo simulations. Recent work emphasizes eliminating biases in simulation techniques and modeling dynamic chemical spaces for drug design.
His publications highlight contributions to understanding transition states in ligand binding, solvation effects on nucleotides and fluorophores, and developing efficient sampling techniques. While no specific awards or grants are listed, his work reflects an active engagement with interdisciplinary computational science.
