BIOGRAPHY
Dr. Shashi Kumar is a researcher with a PhD in Chemical Engineering from the Indian Institute of Technology Kharagpur, where he specialized in bio-molecular simulations. His expertise includes Molecular Dynamics (MD), Quantum Mechanics/Molecular Mechanics (QM/MM), Density Functional Theory (DFT), and Machine Learning (ML) methods. After his PhD, Dr. Kumar joined the School of Pharmacy at the University of Maryland, Baltimore, as a postdoctoral researcher under Professor MacKerrel, where he worked on SILCS and targeted drug delivery. He further expanded his research skills during his second postdoctoral experience with Professor Ivanov at Georgia State University, Atlanta. In July 2024, Dr. Kumar joined the National Institute of Technology Rourkela as a faculty member. His research interests span Computational Molecular Biology, Targeted Drug Delivery, and the integration of Machine Learning techniques. Dr. Kumar is particularly passionate about biomimetic enzymes and their application in Carbon Capture, Utilization, and Storage (CCUS) processes. He aims to design synthetic enzymes that could enhance large-scale CO2 capture, contributing to global efforts for carbon neutrality. Dr. Kumar invites B.Tech, M.Tech, PhD students, and interns to explore these exciting research areas under his guidance, offering a platform for innovative, impactful research that bridges the gap between engineering and science, focusing on sustainable chemistry and molecular biology to develop practical solutions for global challenges.
EXPERTISE INFORMATION
Research Group
- Energy and Environmental Engineering, Transport Processes
Areas of Interest
- Computational Molecular Biology
- Computational Chemistry
- Machine Learning
- Biological and Medicinal Chemistry
- Target Drug Delivery
- Cryo EM
Shashi Kumar
शशि कुमार
Assistant Professor Grade-II & Asst. Warden (G. D. Birla Hall of Residence)
Chemical Engineering
kumars@nitrkl.ac.in
12
PUBLICATIONS1
SPONSORED PROJECTSPERSONAL INFORMATION
Shashi Kumar
Assistant Professor Grade-II
Chemical Engineering
Room Number: CH-006
Department of Chemical Engineering, National Institute of Technology Rourkela, Sundargarh, Odisha, India - 769008
2022
Ph.D.
Chemical EngineeringIndian Institute of Technology Kharagpur
Teaching Experience
- Chemical Engineering, National Institute of Technology Rourkela, 26 Jul 2024 - Till Date
Post Doctoral Research Experience
- Cryo EM, Molecular Modeling, Department of Chemistry, Georgia State University, Atlanta, 21 Jun 2023 - 15 Jul 2024
- Targeted Drug Delivery and Molecular Simulations, School of Pharmacy, Department of Pharmaceutical Sciences, Univeristy of Maryland Baltimore, 21 Jun 2022 - 20 Jun 2023
Computational Insights into Non-Sulfonamide Carbonic Anhydrase Inhibitors for Disease-Specific Treatments: A Blueprint for Drug Design Development Anusandhan National Research Foundation (ANRF), Science & Engineering Research Board (SERB)
- Principal Investigator
- 36
- Running Sponsored
Total Publications: 12
H. Dahal, S. Soren, S. Kumar, and J. Dey,"Unravelling the self-assembly of a novel cationic pseudo-gemini surfactant and its monomeric counterpart: interactions with DNA and BSA in aqueous medium at neutral pH", Soft Matter, Royal Society of Chemistry 2025, View Details Article
W. Yu, S. Kumar, M. Zhao, D. Weber, and A.,"High-throughput ligand dissociation kinetics predictions using site identification by ligand competitive saturation", Journal of Chemical Theory and Computation, ACS 2025, 10.1021/acs.jctc.5c00265 Article
S. Kumar, S. Biswas, and P. A. Despande,"Computational analysis of the effect of Gly100Ala mutation on the thermostability of SazCA", Journal of Biomolecular Structure and Dynamics, vol.41, no.21, pp.12363-12371, Taylor and Francis 2023, 10.1080/07391102.2023.2175259 Article
S. Kumar and P. A. Deshpande,"Efficient proton shuttle makes SazCA an excellent CO2 hydration enzyme", Journal of Biomolecular Structure and Dynamics, vol.41, no.13, pp.6001-6010, Taylor and Francis 2023, 10.1080/07391102.2022.2100828 Article
S. Kumar, V. K. Duggineni, V. Singhania, S. P. Mishra, and P. A. Deshpande,"Unravelling and quantifying the biophysical– biochemical descriptors governing protein thermostability by machine learning", Advanced Theory and Simulations, vol.6, no.3, pp.2200703, Wiley 2023, 10.1002/adts.202200703 Article
- CH3213 : Colloidal and Interfacial Science and Engineering {Theory}
- CH3313 : Process Dynamics and Control {Theory}
- CH4213 : Colloidal and Interfacial Science and Engineering {Theory}
- CH4412 : Energy Conservation and Renewable Sources of Energy {Theory}
- CH6105 : Advanced Heat Transfer {Theory}
- CH2178 : Mass Transfer Operations Laboratory {Practical}
- CH2273 : Processing and Handling of Materials Laboratory {Practical}