U.S. Department of Energy

Pacific Northwest National Laboratory

Neeraj Kumar

Neeraj Kumar
Professional Title: 
Computational Scientist

Dr. Neeraj Kumar, a computational scientist, has extensive research experience in computational chemistry, biophysics, drug discovery, structural and molecular biology, bio/cheminformatics, multi-omics data analysis, metabolic network, molecular modeling and simulation of complex biological systems. His graduate research was directed toward the molecular-level understanding of Vitamin B12 mediated enzymatic reactions and structure-based drug design using machine learning. Currently, his research interests are focused on developing mathematical and artificial intelligence (AI)/machine learning (ML) tools to solve challenging systems and synthetic biology problems at a fundamental level using basic principles of statistical physics/chemistry including chemical properties and accurate data computed from first principles approximation. This includes developing an AI-based small molecule design (both ligand and structure-based) for biomedical applications. 

  • Post-Doctoral, Pacific Northwest National Lab., Biophysics/Catalysis, 2016
  • Ph.D., University of Louisville, Louisville, Computational Chemistry/Biology, 2013
  • Graduate Research Intern, Bioscience Division, LLNL, Livermore, Computational Biology, 2012
  • M. S., Panjab University, Chandigarh, India, Chemistry/Cheminformatics
  • B. S., Panjab University, Chandigarh, India, Math/Chemistry/Physics
  • Outstanding Performance Award, Pacific Northwest National Laboratory, Biological Science Division (Dec. 2019)
  • Received appreciation award at the OLC International Biotechnology Conference (Sep. 2019)
  • Outstanding Performance Award, Pacific Northwest National Laboratory, Computational Catalysis (April 2016)
  • Awarded Graduate Dean’s Citation for Excellence in Graduate Studies at University of Louisville, (Dec. 2013)
  • Lawrence Graduate Student Award, Biosciences Division, Lawrence Livermore National Laboratory, Livermore, CA (July 2012)
  • Graduate Student Union (GSU) Fellowship, University of Louisville (Feb. 2011).
Research Interests: 
  • Computational modeling and analysis of genome-scale metabolic networks (Genome Annotation and Pathway Engineering)
  • Multi-omics (transcriptomics, proteomics, and metabolomics ) data analysis, integration, and prediction
  • Artificial Intelligence and Machine learning/Deep Reinforcement Learning for small molecule design 
  • Quantum Mechanics, Molecular Dynamics, and Molecular Mechanics
  • Quantum Computing/Sensing and High-Performance Computing


  • Kumar, N.; Bucher, D.; Kozlowski, P. M. “Reaction Mechanism for the Initial Step of B12-Dependent Methylmalonyl CoA Mutase” Journal of Physical Chemistry B  2019, 123, 2210-2216 .
  • Pegis, M. L.; Martin, D. J.; Wise, C. F.; Brezny, A. C.; Johnson, S. I.; Johnson, L. E.; Kumar, N.; Raugei, S.; Mayer, J. M. “Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin”J. Am. Chem. Soc. 2019 141 (20), 8315-8326.
  • Cannon, W., Britton, S., Zucker, J., Baxter, D., Kumar, N., et. al (2018). “Prediction of Metabolite Concentrations Using Maximum Entropy-Based Simulations with Application to Central Metabolism of Neurospora crassa” Biophysical Journal, 2019, 116(3), 130.
  • Kumar, N.; Darmon, J.; Weiss, C.; Helm, M.; Raugei, S.; Bullock, M. R. “Outer Coordination Sphere Proton Relay Base and Proximity Effects on Hydrogen Oxidation with Iron Electrocatalysts” Organometallics, 2019. DOI:10.1021/acs.organomet.8b00805 
  • Hurley, J. M.; Jankowski, M. S.; Crowell, A.; Fordyce, S.; Zucker, J. D.; Kumar, N.; De Los Santos, H.; Purvine, S.; Robinson, E.; Shukla, A.; Zink, E.; Cannon, W. R.; Baker, S.; Loros, J. J.; Dunlap, J. C., Circadian proteomic analysis uncovers mechanisms of post-transcriptional regulation in metabolic pathways. Cell Systems 2018, 7, 613-626.


  • Smallwood, C. R., Chen J-H, Kumar, N., Chrisler, W. B., Purvine, S. O., Kyle, J. E., Nicora. C. D., Boudreau, R., Ekman, A., Hixson. K. H., Moore, R. J., Mcdermott, G., Cannon, R.,  Evans, J. E. "Integrated systems biology and imaging of the smallest free-living eukaryote" BioRxiv (2018) doi: 10.1101/293704
  • Cannon WR, JD Zucker, DJ Baxter, N Kumar, SE Baker, J Hurley, and JC Dunlap. 2018. "Prediction of Metabolite Concentrations, Rate Constants and Post-Translational Regulation using Maximum Entropy-based Simulations with Application to Central Metabolism of Neurospora crassa." Processes 6(6):Article No. 63.  doi:10.3390/pr6060063


  • Cardenas AJ, B Ginovska-Pangovska, N Kumar, J Hou, S Raugei, ML Helm, AM Appel, RM Bullock, and MJ O'Hagan. 2016. "Controlling Proton Delivery with Catalyst Structural Dynamics." Angewandte Chemie International Edition 55(43):13509-13513. doi:10.1002/anie.201607460
  • Pegis ML, BA McKeown, N Kumar, K Lang, DJ Wasylenko, P Zhang, S Raugei, and JM Mayer. 2016. "Homogenous Electrocatalytic Oxiygen Reduction Rates Correlate with Reaction Overpotential in Acidic Organic Solutions." ACS Central Science 2(11):850-856. doi:10.1021/acscentsci.6b00261
  • Brady, G; Kumar, N.; Jaworska, M.; Lodowski, P.; Kozlowski, P. M. “Electronically Excited States of Cob(II)alamin: Insights from CASSCF/XMCQDPT2 and TD-DFT Calculations” Phys. Chem. Chem. Phys., 2016, 18, 4513-4526.


  • Hulley E, N Kumar, S Raugei, and RM Bullock. 2015. "Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen." ACS Catalysis 5(11):6838-6847. doi:10.1021/acscatal.5b01751
  • Darmon JM, N Kumar, E Hulley, CJ Weiss, S Raugei, RM Bullock, and ML Helm. 2015. "Increasing the Rate of Hydrogen Oxidation without Increasing the Overpotential: A Bio-Inspired Iron Molecular Electrocatalyst with an Outer Coordination Sphere Proton Relay." Chemical Science 6(5):2737-2745.  doi:10.1039/C5SC00398A (Selected as cover page for the journal).


  • Kumar N, DM Camaioni, M Dupuis, S Raugei, and AM Appel. 2014. "Mechanistic Insights into Hydride Transfer for Catalytic Hydrogenation of CO2 with Cobalt Complexes." Dalton Transactions 43(31):11803-11806.  doi:10.1039/c4dt01551g (Selected as cover page for the journal).
  • Kumar, N.; Kozlowski, P. M. “Mechanistic Insights for the formation of organometallic Co-C bond in the reaction catalyzed by methionine synthase” J. Phys. Chem. B2013117, 16044-16057.
  • Kumar, N. Camaioni, D. M., Dupuis, M., Raugei S., Appel, A. M. “Inside Front Cover for Mechanistic Insights into Hydride Transfer for Catalytic Hydrogenation of CO2 with Cobalt Complexes” Dalton Trans., 2014, 43, 11770.
| Pacific Northwest National Laboratory