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SARS-CoV-2 RBD antibodies that maximize breadth and resistance to escape.
Starr TN, Czudnochowski N, Liu Z, Zatta F, Park YJ, Addetia A, Pinto D, Beltramello M, Hernandez P, Greaney AJ, Marzi R, Glass WG, Zhang I, Dingens AS, Bowen JE, Tortorici MA, Walls AC, Wojcechowskyj JA, De Marco A, Rosen LE, Zhou J, Montiel-Ruiz M, Kaiser H, Dillen JR, Tucker H, Bassi J, Silacci-Fregni C, Housley MP, di Iulio J, Lombardo G, Agostini M, Sprugasci N, Culap K, Jaconi S, Meury M, Dellota E Jr, Abdelnabi R, Foo SC, Cameroni E, Stumpf S, Croll TI, Nix JC, Havenar-Daughton C, Piccoli L, Benigni F, Neyts J, Telenti A, Lempp FA, Pizzuto MS, Chodera JD, Hebner CM, Virgin HW, Whelan SPJ, Veesler D, Corti D, Bloom JD, Snell G. Starr TN, et al. Among authors: chodera jd. Nature. 2021 Sep;597(7874):97-102. doi: 10.1038/s41586-021-03807-6. Epub 2021 Jul 14. Nature. 2021. PMID: 34261126 Free PMC article.
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.
Boothroyd S, Behara PK, Madin OC, Hahn DF, Jang H, Gapsys V, Wagner JR, Horton JT, Dotson DL, Thompson MW, Maat J, Gokey T, Wang LP, Cole DJ, Gilson MK, Chodera JD, Bayly CI, Shirts MR, Mobley DL. Boothroyd S, et al. Among authors: chodera jd. J Chem Theory Comput. 2023 Jun 13;19(11):3251-3275. doi: 10.1021/acs.jctc.3c00039. Epub 2023 May 11. J Chem Theory Comput. 2023. PMID: 37167319 Free PMC article.
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.
Horton JT, Boothroyd S, Wagner J, Mitchell JA, Gokey T, Dotson DL, Behara PK, Ramaswamy VK, Mackey M, Chodera JD, Anwar J, Mobley DL, Cole DJ. Horton JT, et al. Among authors: chodera jd. J Chem Inf Model. 2022 Nov 28;62(22):5622-5633. doi: 10.1021/acs.jcim.2c01153. Epub 2022 Nov 9. J Chem Inf Model. 2022. PMID: 36351167 Free PMC article.
Circulating SARS-CoV-2 spike N439K variants maintain fitness while evading antibody-mediated immunity.
Thomson EC, Rosen LE, Shepherd JG, Spreafico R, da Silva Filipe A, Wojcechowskyj JA, Davis C, Piccoli L, Pascall DJ, Dillen J, Lytras S, Czudnochowski N, Shah R, Meury M, Jesudason N, De Marco A, Li K, Bassi J, O'Toole A, Pinto D, Colquhoun RM, Culap K, Jackson B, Zatta F, Rambaut A, Jaconi S, Sreenu VB, Nix J, Zhang I, Jarrett RF, Glass WG, Beltramello M, Nomikou K, Pizzuto M, Tong L, Cameroni E, Croll TI, Johnson N, Di Iulio J, Wickenhagen A, Ceschi A, Harbison AM, Mair D, Ferrari P, Smollett K, Sallusto F, Carmichael S, Garzoni C, Nichols J, Galli M, Hughes J, Riva A, Ho A, Schiuma M, Semple MG, Openshaw PJM, Fadda E, Baillie JK, Chodera JD; ISARIC4C Investigators; COVID-19 Genomics UK (COG-UK) Consortium; Rihn SJ, Lycett SJ, Virgin HW, Telenti A, Corti D, Robertson DL, Snell G. Thomson EC, et al. Among authors: chodera jd. Cell. 2021 Mar 4;184(5):1171-1187.e20. doi: 10.1016/j.cell.2021.01.037. Epub 2021 Jan 28. Cell. 2021. PMID: 33621484 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: chodera jd. 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.
Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein:protein complex.
Zhang I, Rufa DA, Pulido I, Henry MM, Rosen LE, Hauser K, Singh S, Chodera JD. Zhang I, et al. Among authors: chodera jd. bioRxiv [Preprint]. 2023 Jun 21:2023.03.07.530278. doi: 10.1101/2023.03.07.530278. bioRxiv. 2023. Update in: J Chem Theory Comput. 2023 Aug 8;19(15):4863-4882. doi: 10.1021/acs.jctc.3c00333 PMID: 36945557 Free PMC article. Updated. Preprint.
Quantitative self-assembly prediction yields targeted nanomedicines.
Shamay Y, Shah J, Işık M, Mizrachi A, Leibold J, Tschaharganeh DF, Roxbury D, Budhathoki-Uprety J, Nawaly K, Sugarman JL, Baut E, Neiman MR, Dacek M, Ganesh KS, Johnson DC, Sridharan R, Chu EL, Rajasekhar VK, Lowe SW, Chodera JD, Heller DA. Shamay Y, et al. Among authors: chodera jd. Nat Mater. 2018 Apr;17(4):361-368. doi: 10.1038/s41563-017-0007-z. Epub 2018 Feb 5. Nat Mater. 2018. PMID: 29403054 Free PMC article.
136 results