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Distribution of mechanical stress in the Escherichia coli cell envelope.
Hwang H, Paracini N, Parks JM, Lakey JH, Gumbart JC. Hwang H, et al. Among authors: parks jm. Biochim Biophys Acta Biomembr. 2018 Dec;1860(12):2566-2575. doi: 10.1016/j.bbamem.2018.09.020. Epub 2018 Sep 29. Biochim Biophys Acta Biomembr. 2018. PMID: 30278180 Free PMC article.
Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly.
Hazel AJ, Abdali N, Leus IV, Parks JM, Smith JC, Zgurskaya HI, Gumbart JC. Hazel AJ, et al. Among authors: parks jm. ACS Infect Dis. 2019 Nov 8;5(11):1926-1935. doi: 10.1021/acsinfecdis.9b00273. Epub 2019 Sep 26. ACS Infect Dis. 2019. PMID: 31517484 Free PMC article.
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
Pavlova A, Lynch DL, Daidone I, Zanetti-Polzi L, Smith MD, Chipot C, Kneller DW, Kovalevsky A, Coates L, Golosov AA, Dickson CJ, Velez-Vega C, Duca JS, Vermaas JV, Pang YT, Acharya A, Parks JM, Smith JC, Gumbart JC. Pavlova A, et al. Among authors: parks jm. bioRxiv [Preprint]. 2020 Sep 10:2020.09.07.286344. doi: 10.1101/2020.09.07.286344. bioRxiv. 2020. Update in: Chem Sci. 2020 Nov 26;12(4):1513-1527. doi: 10.1039/d0sc04942e PMID: 32935106 Free PMC article. Updated. Preprint.
β-Barrel proteins tether the outer membrane in many Gram-negative bacteria.
Sandoz KM, Moore RA, Beare PA, Patel AV, Smith RE, Bern M, Hwang H, Cooper CJ, Priola SA, Parks JM, Gumbart JC, Mesnage S, Heinzen RA. Sandoz KM, et al. Among authors: parks jm. Nat Microbiol. 2021 Jan;6(1):19-26. doi: 10.1038/s41564-020-00798-4. Epub 2020 Nov 2. Nat Microbiol. 2021. PMID: 33139883 Free PMC article.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, Byler KG, Coates L, Chen SY, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers D, Santos-Martins D, Scheinberg A, Sedova A, Shen S, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: parks jm. ChemRxiv [Preprint]. 2020 Jul 29. doi: 10.26434/chemrxiv.12725465. ChemRxiv. 2020. Update in: J Chem Inf Model. 2020 Dec 28;60(12):5832-5852. doi: 10.1021/acs.jcim.0c01010 PMID: 33200117 Free PMC article. Updated. Preprint.
129 results