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
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