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Fundamental and Computational Sciences Directorate

Staff information

Rohith Varikoti

Comp & Data Eng. Team 3
Data Scientist

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

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