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Page 1
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.
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.
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.
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.
Beyond Shielding: The Roles of Glycans in 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. bioRxiv [Preprint]. 2020 Sep 4:2020.06.11.146522. doi: 10.1101/2020.06.11.146522. bioRxiv. 2020. PMID: 32577644 Free PMC article. Updated. Preprint.
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.
Gaieb Z, Parks CD, Chiu M, Yang H, Shao C, Walters WP, Lambert MH, Nevins N, Bembenek SD, Ameriks MK, Mirzadegan T, Burley SK, Amaro RE, Gilson MK. Gaieb Z, et al. J Comput Aided Mol Des. 2019 Jan;33(1):1-18. doi: 10.1007/s10822-018-0180-4. Epub 2019 Jan 10. J Comput Aided Mol Des. 2019. PMID: 30632055 Free PMC article.
21 results