Staff information

PNNL Publications

2024

• McNaughton A.D., G. Sankar Ramalaxmi, A. Kruel, C.R. Knutson, R.A. Varikoti, and N. Kumar. 2024. "CACTUS: Chemistry Agent Connecting Tool Usage to Science." ACS Omega 9, no. 46:46563-46573. PNNL-SA-197968. doi:10.1021/acsomega.4c08408
• Thibert S.M., D.J. Reid, J.W. Wilson, R.A. Varikoti, N. Maltseva, K.J. Schultz, and A. Kruel, et al. 2024. "Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins." Journal of the American Society for Mass Spectrometry 35, no. 5:912-921. PNNL-SA-189769. doi:10.1021/jasms.3c00453
• Varikoti R.A., C. Kombala Nanayakkara Thambiliya, S.M. Thibert, D.J. Reid, M. Zhou, A. Kruel, and N. Kumar. 2024. Automated AI-driven Molecular Design for Therapeutic Discovery. PNNL-36621. Richland, WA: Pacific Northwest National Laboratory. Automated AI-driven Molecular Design for Therapeutic Discovery

2023

• Joshi R., K.J. Schultz, J.W. Wilson, A. Kruel, R.A. Varikoti, C. Kombala Nanayakkara Thambiliya, and D.W. Kneller, et al. 2023. "AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2." Journal of Chemical Information and Modeling 63, no. 5:1438-1453. PNNL-SA-176233. doi:10.1021/acs.jcim.2c01377

2022

• Kim H., D.G. Hauner, J.A. Laureanti, A. Kruel, S. Raugei, and N. Kumar. 2022. "Mechanistic Investigation of SARS-CoV-2 Main Protease to Accelerate Design of Covalent Inhibitors." Scientific Reports 12, no. 1:Art. No. 21037. PNNL-SA-170467. doi:10.1038/s41598-022-23570-6
• Varikoti R.A., K.J. Schultz, M. Zhou, C. Kombala Nanayakkara Thambiliya, K.R. Brandvold, A. Kruel, and N. Kumar. 2022. Machine Learning-driven Molecular Design for Therapeutic Discovery. PNNL-33349. Richland, WA: Pacific Northwest National Laboratory. Machine Learning-driven Molecular Design for Therapeutic Discovery
• Zhou M., K.J. Schultz, J.W. Wilson, A. Kruel, S.M. Thibert, C.C. Bracken, and D.J. Orton, et al. 2022. High-throughput native mass spectrometry as experimental validation for in silico drug design. PNNL-33361. Richland, WA: Pacific Northwest National Laboratory. High-throughput native mass spectrometry as experimental validation for in silico drug design