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2020 1
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Page 1
A cryptic pocket in Ebola VP35 allosterically controls RNA binding.
Cruz MA, Frederick TE, Mallimadugula UL, Singh S, Vithani N, Zimmerman MI, Porter JR, Moeder KE, Amarasinghe GK, Bowman GR. Cruz MA, et al. Among authors: mallimadugula ul. Nat Commun. 2022 Apr 27;13(1):2269. doi: 10.1038/s41467-022-29927-9. Nat Commun. 2022. PMID: 35477718 Free PMC article.
Opening of a cryptic pocket in β-lactamase increases penicillinase activity.
Knoverek CR, Mallimadugula UL, Singh S, Rennella E, Frederick TE, Yuwen T, Raavicharla S, Kay LE, Bowman GR. Knoverek CR, et al. Among authors: mallimadugula ul. Proc Natl Acad Sci U S A. 2021 Nov 23;118(47):e2106473118. doi: 10.1073/pnas.2106473118. Proc Natl Acad Sci U S A. 2021. PMID: 34799442 Free PMC article.
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: mallimadugula ul. 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.
Apolipoprotein E4 has extensive conformational heterogeneity in lipid-free and lipid-bound forms.
Stuchell-Brereton MD, Zimmerman MI, Miller JJ, Mallimadugula UL, Incicco JJ, Roy D, Smith LG, Cubuk J, Baban B, DeKoster GT, Frieden C, Bowman GR, Soranno A. Stuchell-Brereton MD, et al. Among authors: mallimadugula ul. Proc Natl Acad Sci U S A. 2023 Feb 14;120(7):e2215371120. doi: 10.1073/pnas.2215371120. Epub 2023 Feb 7. Proc Natl Acad Sci U S A. 2023. PMID: 36749730 Free PMC article.
SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal 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: mallimadugula ul. bioRxiv. 2020 Oct 7:2020.06.27.175430. doi: 10.1101/2020.06.27.175430. Preprint. bioRxiv. 2020. PMID: 32637963 Free PMC article. Updated.