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High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
Clyde A, Galanie S, Kneller DW, Ma H, Babuji Y, Blaiszik B, Brace A, Brettin T, Chard K, Chard R, Coates L, Foster I, Hauner D, Kertesz V, Kumar N, Lee H, Li Z, Merzky A, Schmidt JG, Tan L, Titov M, Trifan A, Turilli M, Van Dam H, Chennubhotla SC, Jha S, Kovalevsky A, Ramanathan A, Head MS, Stevens R. Clyde A, et al. Among authors: kumar n. J Chem Inf Model. 2022 Jan 10;62(1):116-128. doi: 10.1021/acs.jcim.1c00851. Epub 2021 Nov 18. J Chem Inf Model. 2022. PMID: 34793155 Free article.
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
Joshi RP, Schultz KJ, Wilson JW, Kruel A, Varikoti RA, Kombala CJ, Kneller DW, Galanie S, Phillips G, Zhang Q, Coates L, Parvathareddy J, Surendranathan S, Kong Y, Clyde A, Ramanathan A, Jonsson CB, Brandvold KR, Zhou M, Head MS, Kovalevsky A, Kumar N. Joshi RP, et al. Among authors: kumar n. J Chem Inf Model. 2023 Mar 13;63(5):1438-1453. doi: 10.1021/acs.jcim.2c01377. Epub 2023 Feb 21. J Chem Inf Model. 2023. PMID: 36808989
High-throughput screening of the ReFRAME, Pandemic Box, and COVID Box drug repurposing libraries against SARS-CoV-2 nsp15 endoribonuclease to identify small-molecule inhibitors of viral activity.
Choi R, Zhou M, Shek R, Wilson JW, Tillery L, Craig JK, Salukhe IA, Hickson SE, Kumar N, James RM, Buchko GW, Wu R, Huff S, Nguyen TT, Hurst BL, Cherry S, Barrett LK, Hyde JL, Van Voorhis WC. Choi R, et al. Among authors: kumar n. PLoS One. 2021 Apr 22;16(4):e0250019. doi: 10.1371/journal.pone.0250019. eCollection 2021. PLoS One. 2021. PMID: 33886614 Free PMC article.
Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin.
Pegis ML, Martin DJ, Wise CF, Brezny AC, Johnson SI, Johnson LE, Kumar N, Raugei S, Mayer JM. Pegis ML, et al. Among authors: kumar n. J Am Chem Soc. 2019 May 22;141(20):8315-8326. doi: 10.1021/jacs.9b02640. Epub 2019 May 13. J Am Chem Soc. 2019. PMID: 31042028 Free PMC article.
Deep Learning Coordinate-Free Quantum Chemistry.
Matlock MK, Hoffman M, Dang NL, Folmsbee DL, Langkamp LA, Hutchison GR, Kumar N, Sarullo K, Swamidass SJ. Matlock MK, et al. Among authors: kumar n. J Phys Chem A. 2021 Oct 14;125(40):8978-8986. doi: 10.1021/acs.jpca.1c04462. Epub 2021 Oct 5. J Phys Chem A. 2021. PMID: 34609871 Free PMC article.
8,794 results