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SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome.
Zimmerman MI, Porter JR, Ward MD, Singh S, Vithani N, Meller A, Mallimadugula UL, Kuhn CE, Borowsky JH, Wiewiora RP, Hurley MFD, Harbison AM, Fogarty CA, Coffland JE, Fadda E, Voelz VA, Chodera JD, Bowman GR. Zimmerman MI, et al. Among authors: meller a. Nat Chem. 2021 Jul;13(7):651-659. doi: 10.1038/s41557-021-00707-0. Epub 2021 May 24. Nat Chem. 2021. PMID: 34031561 Free PMC article.
Accelerating Cryptic Pocket Discovery Using AlphaFold.
Meller A, Bhakat S, Solieva S, Bowman GR. Meller A, et al. J Chem Theory Comput. 2023 Jul 25;19(14):4355-4363. doi: 10.1021/acs.jctc.2c01189. Epub 2023 Mar 22. J Chem Theory Comput. 2023. PMID: 36948209 Free PMC article.
Discovery of a cryptic pocket in the AI-predicted structure of PPM1D phosphatase explains the binding site and potency of its allosteric inhibitors.
Meller A, de Oliveira S, Davtyan A, Abramyan T, Bowman GR, van den Bedem H. Meller A, et al. bioRxiv [Preprint]. 2023 Mar 24:2023.03.22.533829. doi: 10.1101/2023.03.22.533829. bioRxiv. 2023. Update in: Front Mol Biosci. 2023 Apr 18;10:1171143. doi: 10.3389/fmolb.2023.1171143 PMID: 36993233 Free PMC article. Updated. Preprint.
Homologous mutations in β, embryonic, and perinatal muscle myosins have divergent effects on molecular power generation.
Liu C, Karabina A, Meller A, Bhattacharjee A, Agostino CJ, Bowman GR, Ruppel KM, Spudich JA, Leinwand LA. Liu C, et al. Among authors: meller a. bioRxiv [Preprint]. 2023 Jul 2:2023.07.02.547385. doi: 10.1101/2023.07.02.547385. bioRxiv. 2023. Update in: Proc Natl Acad Sci U S A. 2024 Feb 27;121(9):e2315472121. doi: 10.1073/pnas.2315472121 PMID: 37425764 Free PMC article. Updated. Preprint.
182 results