| Quantum mechanical methods predict accurate thermodynamics of biochemical reactions RP Joshi, A McNaughton, DG Thomas, CS Henry, SR Canon, LA McCue, ... ACS omega 6 (14), 9948-9959, 2021 | 12 | 2021 |
| Machine Learning Models for Predicting Molecular UV–Vis Spectra with Quantum Mechanical Properties AD McNaughton, RP Joshi, CR Knutson, A Fnu, KJ Luebke, JP Malerich, ... Journal of Chemical Information and Modeling 63 (5), 1462-1471, 2023 | 11 | 2023 |
| De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning AD McNaughton, MS Bontha, CR Knutson, JA Pope, N Kumar arXiv preprint arXiv:2205.10473, 2022 | 9 | 2022 |
| Bayesian Inference for Integrating Yarrowia lipolytica Multiomics Datasets with Metabolic Modeling AD McNaughton, EL Bredeweg, J Manzer, J Zucker, N Munoz Munoz, ... ACS Synthetic Biology 10 (11), 2968-2981, 2021 | 7 | 2021 |
| The first radio spectrum of a rapidly rotating A-type star JA White, F Tapia-Vázquez, AG Hughes, A Moór, B Matthews, D Wilner, ... The Astrophysical Journal Letters 912 (1), L5, 2021 | 3 | 2021 |
| Leveraging Artificial Intelligence to Expedite Antibody Design and Enhance Antibody–Antigen Interactions DN Kim, AD McNaughton, N Kumar Bioengineering 11 (2), 185, 2024 | 2 | 2024 |
| High-throughput native mass spectrometry as experimental validation for in silico drug design M Zhou, KJ Schultz, JW Wilson, A Kruel, SM Thibert, CC Bracken, ... Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), 2022 | 1 | 2022 |
| CACTUS: Chemistry Agent Connecting Tool-Usage to Science AD McNaughton, G Ramalaxmi, A Kruel, CR Knutson, RA Varikoti, ... arXiv preprint arXiv:2405.00972, 2024 | | 2024 |
| SoDA-PAL Protein Profiling Proteomics of Sorgoleone Catabolizing Microbial Isolate Acinetobacter pittii SO1 LN Anderson, E Van Fossen, AD Mcnaughton, RG Egbert Pacific Northwest National Laboratory (PNNL), Richland, WA (United States), 2024 | | 2024 |
| Drug discovery via reinforcement learning with three-dimensional modeling N Kumar, MVS Bontha, AD McNaughton, CR Knutson, JA Pope US Patent App. 18/370,814, 2024 | | 2024 |
| Data-Driven Modeling and Analysis of Fatty Acid Desaturase in Plants AD McNaughton, J Shanklin, S Raugei, N Kumar bioRxiv, 2023.08. 17.553759, 2023 | | 2023 |
| Profiling sorghum-microbe interactions with a specialized photoaffinity probe identifies key sorgoleone binders in Acinetobacter pittii JO Kroll, EM Van Fossen, LN Anderson, AD McNaughton, D Herrera, ... bioRxiv, 2023.05. 31.542302, 2023 | | 2023 |
| Scaffold-Based Multi-Objective Drug Candidate Optimization A Kruel, AD McNaughton, N Kumar arXiv preprint arXiv:2301.07175, 2022 | | 2022 |
| De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning M Bontha, A McNaughton, C Knutson, J Pope, N Kumar | | 2021 |
| Modeling Altair's Atmosphere F Tapia-vazquez, J White, AG Hughes, A Moór, B Matthews, D Wilner, ... American Astronomical Society Meeting Abstracts 53 (6), 208.08, 2021 | | 2021 |
| Stars Are Hard: how unconstrained stellar emission is interfering with debris disk studies J White, F Tapia-vazquez, A Hughes, A Moor, B Matthews, D Wilner, ... American Astronomical Society Meeting Abstracts 53 (6), 308.04, 2021 | | 2021 |
| Gyrochronology of Wide Binaries in the Kepler K2 A Stone-Martinez, G Villarroel, P Majewski, T Otani, T Oswalt, ... American Astronomical Society Meeting Abstracts# 231 231, 450.08, 2018 | | 2018 |
| Gyrochronology of Wide Binaries in the Kepler K2 Fields A Stone-Martinez, G Villarroel, P Majewski, T Otani, T Oswalt, ... | | 2017 |
Neeraj KumarChief Data Scientist. Pacific Northwest National Laboratory (PNNL)Verified email at pnnl.gov
