Kiran Mahasenan

Kiran Mahasenan

Research Assistant Professor


Research Assistant Professor, University of Notre Dame
Research Scientist, University of Notre Dame
Postdoctoral Research Associate, University of Notre Dame
Ph.D. in Chemistry, Ohio State University
Scientist, Computer Aided Drug Design, Connexios Science Pvt Ltd, India

Research Interests

Biomolecules are inherently dynamic. This property is fundamental to biochemical functions such as recognition, catalysis, and regulation. Understanding these dynamics sheds light on biological function, especially as related to drug discovery. Dr. Mahasenan integrates a variety of computational methods to understand complex biological systems. These methods include physics-based computational modeling, molecular dynamics simulations, and quantum mechanics/molecular mechanics (QM/MM) calculations conducted in close association with X-ray crystallography. Structure-based virtual screening computations are used to discover novel chemical scaffolds, and machine learning (ML) methods are used to unearth hidden patterns within biochemical data. Presently, Dr. Mahasenan is working on bacterial and viral proteins.

Recent Papers

  • Mahasenan, K. V., Batuecas, M. T., De Benedetti, S., Kim, C., Rana, N., Lee, M., Hesek, D., Fisher, J. F., Sanz-Aparicio, J., Hermoso, J. A., Mobashery, S. "Catalytic Cycle of Glycoside Hydrolase BglX from Pseudomonas aeruginosa and Its Implications for Biofilm Formation" 2020 ACS Chemical Biology, 15 (1), pp. 189-196. DOI:10.1021/acschembio.9b00754.
  • Qian, Y., Allegretta, G., Janardhanan, J., Peng, Z., Mahasenan, K. V., Lastochkin, E., Gozun, M. M. N., Tejera, S., Schroeder, V. A., Wolter, W. R., Feltzer, R., Mobashery, S., Chang, M. "Exploration of the Structural Space in 4(3 H)-Quinazolinone Antibacterials" 2020 Journal of Medicinal Chemistry, 63 (10), pp. 5287-5296. DOI:10.1021/acs.jmedchem.0c00153.
  • Alcorlo, M., Dik, D. A., De Benedetti, S., Mahasenan, K. V., Lee, M., Domínguez-Gil, T., Hesek, D., Lastochkin, E., López, D., Boggess, B., Mobashery, S., Hermoso, J. A. "Structural basis of denuded glycan recognition by SPOR domains in bacterial cell division" 2019 Nature Communications, 10 (1), DOI:10.1038/s41467-019-13354-4.
  • Janardhanan, J., Bouley, R., Martínez-Caballero, S., Peng, Z., Batuecas-Mordillo, M., Meisel, J. E., Ding, D., Schroeder, V. A., Wolter, W. R., Mahasenan, K. V., Hermoso, J. A., Mobashery, S., Chang, M. "The quinazolinone allosteric inhibitor of PBP 2a synergizes with piperacillin and tazobactam against methicillin-resistant staphylococcus aureus" 2019 Antimicrobial Agents and Chemotherapy, 63 (5), e02637-18. DOI:10.1128/AAC.02637-18.
  • Byun, B., Mahasenan, K. V., Dik, D. A., Marous, D. R., Speri, E., Kumarasiri, M., Fisher, J. F., Hermoso, J. A., Mobashery, S. "Mechanism of the Escherichia coli MltE lytic transglycosylase, the cell-wall-penetrating enzyme for Type VI secretion system assembly" 2018 Scientific Reports, 8 (1), 4110. DOI:10.1038/s41598-018-22527-y.
  • Nguyen, T. T., Ding, D., Wolter, W. R., Pérez, R. L., Champion, M. M., Mahasenan, K. V., Hesek, D., Lee, M., Schroeder, V. A., Jones, J. I., Lastochkin, E., Rose, M. K., Peterson, C. E., Suckow, M. A., Mobashery, S., Chang, M. "Validation of Matrix Metalloproteinase-9 (MMP-9) as a Novel Target for Treatment of Diabetic Foot Ulcers in Humans and Discovery of a Potent and Selective Small-Molecule MMP-9 Inhibitor That Accelerates Healing" 2018 Journal of Medicinal Chemistry, 61 (19), pp. 8825-8837. DOI:10.1021/acs.jmedchem.8b01005.

Contact Information

  • Research Assistant Professor
  • Office: 352 McCourtney Hall
  • Phone: 574-631-7985
  • Send an email

Primary Research Areas

Research Specialties