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2015 1
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2019 1
2020 10
2021 7
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22 results

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Page 1
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.
Casalino L, Dommer AC, Gaieb Z, Barros EP, Sztain T, Ahn SH, Trifan A, Brace A, Bogetti AT, Clyde A, Ma H, Lee H, Turilli M, Khalid S, Chong LT, Simmerling C, Hardy DJ, Maia JD, Phillips JC, Kurth T, Stern AC, Huang L, McCalpin JD, Tatineni M, Gibbs T, Stone JE, Jha S, Ramanathan A, Amaro RE. Casalino L, et al. Among authors: gaieb z. Int J High Perform Comput Appl. 2021 Sep;35(5):432-451. doi: 10.1177/10943420211006452. Int J High Perform Comput Appl. 2021. PMID: 38603008 Free PMC article.
Role of Electrostatic Hotspots in the Selectivity of Complement Control Proteins Toward Human and Bovine Complement Inhibition.
Narkhede YB, Gautam AK, Hsu RV, Rodriguez W, Zewde NT, Harrison RES, Arantes PR, Gaieb Z, Gorham RD Jr, Kieslich C, Morikis D, Sahu A, Palermo G. Narkhede YB, et al. Among authors: gaieb z. Front Mol Biosci. 2021 Mar 16;8:618068. doi: 10.3389/fmolb.2021.618068. eCollection 2021. Front Mol Biosci. 2021. PMID: 33829039 Free PMC article.
A multiscale coarse-grained model of the SARS-CoV-2 virion.
Yu A, Pak AJ, He P, Monje-Galvan V, Casalino L, Gaieb Z, Dommer AC, Amaro RE, Voth GA. Yu A, et al. Among authors: gaieb z. Biophys J. 2021 Mar 16;120(6):1097-1104. doi: 10.1016/j.bpj.2020.10.048. Epub 2020 Nov 28. Biophys J. 2021. PMID: 33253634 Free PMC article.
AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics.
Casalino L, Dommer A, Gaieb Z, Barros EP, Sztain T, Ahn SH, Trifan A, Brace A, Bogetti A, Ma H, Lee H, Turilli M, Khalid S, Chong L, Simmerling C, Hardy DJ, Maia JDC, Phillips JC, Kurth T, Stern A, Huang L, McCalpin J, Tatineni M, Gibbs T, Stone JE, Jha S, Ramanathan A, Amaro RE. Casalino L, et al. Among authors: gaieb z. bioRxiv [Preprint]. 2020 Nov 20:2020.11.19.390187. doi: 10.1101/2020.11.19.390187. bioRxiv. 2020. PMID: 33236007 Free PMC article. Updated. Preprint.
The flexibility of ACE2 in the context of SARS-CoV-2 infection.
Barros EP, Casalino L, Gaieb Z, Dommer AC, Wang Y, Fallon L, Raguette L, Belfon K, Simmerling C, Amaro RE. Barros EP, et al. Among authors: gaieb z. Biophys J. 2021 Mar 16;120(6):1072-1084. doi: 10.1016/j.bpj.2020.10.036. Epub 2020 Nov 13. Biophys J. 2021. PMID: 33189680 Free PMC article.
Beyond Shielding: The Roles of Glycans in the SARS-CoV-2 Spike Protein.
Casalino L, Gaieb Z, Goldsmith JA, Hjorth CK, Dommer AC, Harbison AM, Fogarty CA, Barros EP, Taylor BC, McLellan JS, Fadda E, Amaro RE. Casalino L, et al. Among authors: gaieb z. ACS Cent Sci. 2020 Oct 28;6(10):1722-1734. doi: 10.1021/acscentsci.0c01056. Epub 2020 Sep 23. ACS Cent Sci. 2020. PMID: 33140034 Free PMC article.
A Multiscale Coarse-grained Model of the SARS-CoV-2 Virion.
Yu A, Pak AJ, He P, Monje-Galvan V, Casalino L, Gaieb Z, Dommer AC, Amaro RE, Voth GA. Yu A, et al. Among authors: gaieb z. bioRxiv [Preprint]. 2020 Oct 2:2020.10.02.323915. doi: 10.1101/2020.10.02.323915. bioRxiv. 2020. PMID: 33024966 Free PMC article. Updated. Preprint.
22 results