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- Computer-Aided Drug Discovery
- Membrane Proteins
- Ion Channels
- Small Molecule Drug Discovery
- Computational Organic Chemistry
My interests are focused on applying computational methods, chemistry, and biology to the development and optimization of small molecule drugs. The impact of computational chemistry on drug discovery has been intensified with the rapid development of computational architectures and better algorithms for high-level computations. I am interested in implementing computational methods to develop new biotechnologies, understand the molecular mechanisms underlying disease, and computer-aided drug design. Currently, I am exploring the biochemical, structural, and functional properties of proteins by a combination of computational methods. I am investigating the voltage-gated potassium ion channel KCNQ1, which is essential for basic cellular function and for processes including sensory perception and intercellular communication in multicellular organisms. Mutations in KCNQ1 are the primary underlying cause of atrial fibrillation or long-QT syndrome. By employing computational molecular modeling and machine learning techniques, we are focused on studying the molecular mechanisms of KCNQ1 gating, channel activation, and the role of mutations in KCNQ1.