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Page 1
Covalent docking in CDOCKER.
Wu Y, Brooks Iii CL. Wu Y, et al. J Comput Aided Mol Des. 2022 Aug;36(8):563-574. doi: 10.1007/s10822-022-00472-3. Epub 2022 Aug 19. J Comput Aided Mol Des. 2022. PMID: 35984589 Free PMC article.
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.
Exploring pH Dependent Host/Guest Binding Affinities.
Paul TJ, Vilseck JZ, Hayes RL, Brooks CL 3rd. Paul TJ, et al. J Phys Chem B. 2020 Jul 30;124(30):6520-6528. doi: 10.1021/acs.jpcb.0c03671. Epub 2020 Jul 22. J Phys Chem B. 2020. PMID: 32628482 Free PMC article.
Positioning-Group-Enabled Biocatalytic Oxidative Dearomatization.
Dockrey SAB, Suh CE, Benítez AR, Wymore T, Brooks CL 3rd, Narayan ARH. Dockrey SAB, et al. ACS Cent Sci. 2019 Jun 26;5(6):1010-1016. doi: 10.1021/acscentsci.9b00163. Epub 2019 Jun 12. ACS Cent Sci. 2019. PMID: 31263760 Free PMC article.
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. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free PMC article.
Biocatalytic Stereoselective Oxidation of 2-Arylindoles.
Champagne SE, Chiang CH, Gemmel PM, Brooks CL 3rd, Narayan ARH. Champagne SE, et al. 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 Free PMC article.
Free Gangliosides Can Alter Amyloid-β Aggregation.
Chakravorty A, McCalpin SD, Sahoo BR, Ramamoorthy A, Brooks CL 3rd. Chakravorty A, et al. J Phys Chem Lett. 2022 Oct 13;13(40):9303-9308. doi: 10.1021/acs.jpclett.2c02362. Epub 2022 Sep 29. J Phys Chem Lett. 2022. PMID: 36174129 Free PMC article.
Norstictic Acid Is a Selective Allosteric Transcriptional Regulator.
Garlick JM, Sturlis SM, Bruno PA, Yates JA, Peiffer AL, Liu Y, Goo L, Bao L, De Salle SN, Tamayo-Castillo G, Brooks CL 3rd, Merajver SD, Mapp AK. Garlick JM, et al. J Am Chem Soc. 2021 Jun 30;143(25):9297-9302. doi: 10.1021/jacs.1c03258. Epub 2021 Jun 17. J Am Chem Soc. 2021. PMID: 34137598 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. 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.
40 results