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Biocatalytic Stereoselective Oxidation of 2-Arylindoles.
Champagne SE, Chiang CH, Gemmel PM, Brooks CL 3rd, Narayan ARH. Champagne SE, et al. Among authors: brooks cl 3rd. J Am Chem Soc. 2024 Jan 31;146(4):2728-2735. doi: 10.1021/jacs.3c12393. Epub 2024 Jan 18. J Am Chem Soc. 2024. PMID: 38237569
Biomolecular dynamics in the 21st century.
Brooks CL 3rd, MacKerell AD Jr, Post CB, Nilsson L. Brooks CL 3rd, et al. Biochim Biophys Acta Gen Subj. 2024 Feb;1868(2):130534. doi: 10.1016/j.bbagen.2023.130534. Epub 2023 Dec 6. Biochim Biophys Acta Gen Subj. 2024. PMID: 38065235 Free article. Review.
FASTDock: A Pipeline for Allosteric Drug Discovery.
Ahmed F, Brooks CL 3rd. Ahmed F, et al. Among authors: brooks cl 3rd. J Chem Inf Model. 2023 Nov 27;63(22):7219-7227. doi: 10.1021/acs.jcim.3c00895. Epub 2023 Nov 8. J Chem Inf Model. 2023. PMID: 37939386
A community effort in SARS-CoV-2 drug discovery.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noé F, Olsson S, Raich L, Winter R, Gokcan H, Gusev F, Gutkin EM, Isayev O, Kurnikova MG, Narangoda CH, Zubatyuk R, Bosko IP, Furs KV, Karpenko AD, Kornoushenko YV, Shuldau M, Yushkevich A, Benabderrahmane MB, Bousquet-Melou P, Bureau R, Charton B, Cirou BC, Gil G, Allen WJ, Sirimulla S, Watowich S, Antonopoulos N, Epitropakis N, Krasoulis A, Itsikalis V, Theodorakis S, Kozlovskii I, Maliutin A, Medvedev A, Popov P, Zaretckii M, Eghbal-Zadeh H, Halmich C, Hochreiter S, Mayr A, Ruch P, Widrich M, Berenger F, Kumar A, Yamanishi Y, Zhang KYJ, Bengio E, Bengio Y, Jain MJ, Korablyov M, Liu CH, Marcou G, Glaab E, Barnsley K, Iyengar SM, Ondrechen MJ, Haupt VJ, Kaiser F, Schroeder M, Pugliese L, Albani S, Athanasiou C, Beccari A, Carloni P, D'Arrigo G, Gianquinto E, Goßen J, Hanke A, Joseph BP, Kokh DB, Kovachka S, Manelfi C, Mukherjee G, Muñiz-Chicharro A, Musiani F, Nunes-Alves A, Paiardi G, Rossetti G, Sadiq SK, Spyrakis F, Talarico C, Tsengenes A, Wade RC, Copeland C, Gaiser J, Olson DR, Roy A, Venkatraman V, Wheeler TJ, Arthanari H, Blaschitz K, Cespugli M, Durmaz V, Fackeldey K, Fischer PD, Gorgulla C, Gruber C, Gruber K, Hetmann M, Kin… See abstract for full author list ➔ Schimunek J, et al. Among authors: brooks cl 3rd. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free article.
TMPRSS2 Inhibitor Discovery Facilitated through an In Silico and Biochemical Screening Platform.
Peiffer AL, Garlick JM, Wu Y, Wotring JW, Arora S, Harmata AS, Bochar DA, Stephenson CJ, Soellner MB, Sexton JZ, Brooks CL 3rd, Mapp AK. Peiffer AL, et al. Among authors: brooks cl 3rd. ACS Med Chem Lett. 2023 May 30;14(6):860-866. doi: 10.1021/acsmedchemlett.3c00035. eCollection 2023 Jun 8. ACS Med Chem Lett. 2023. PMID: 37284689 Free PMC article.
pyCHARMM: Embedding CHARMM Functionality in a Python Framework.
Buckner J, Liu X, Chakravorty A, Wu Y, Cervantes LF, Lai TT, Brooks CL 3rd. Buckner J, et al. Among authors: brooks cl 3rd. J Chem Theory Comput. 2023 Jun 27;19(12):3752-3762. doi: 10.1021/acs.jctc.3c00364. Epub 2023 Jun 2. J Chem Theory Comput. 2023. PMID: 37267404 Free PMC article.
314 results