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Decoding allosteric regulation by the acyl carrier protein.
Sztain T, Bartholow TG, Lee DJ, Casalino L, Mitchell A, Young MA, Wang J, McCammon JA, Burkart MD. Sztain T, et al. Among authors: casalino l. Proc Natl Acad Sci U S A. 2021 Apr 20;118(16):e2025597118. doi: 10.1073/pnas.2025597118. Proc Natl Acad Sci U S A. 2021. PMID: 33846262 Free PMC article.
A glycan gate controls opening of the SARS-CoV-2 spike protein.
Sztain T, Ahn SH, Bogetti AT, Casalino L, Goldsmith JA, Seitz E, McCool RS, Kearns FL, Acosta-Reyes F, Maji S, Mashayekhi G, McCammon JA, Ourmazd A, Frank J, McLellan JS, Chong LT, Amaro RE. Sztain T, et al. Among authors: casalino l. bioRxiv [Preprint]. 2021 May 17:2021.02.15.431212. doi: 10.1101/2021.02.15.431212. bioRxiv. 2021. PMID: 33619492 Free PMC article. Updated. Preprint.
A glycan gate controls opening of the SARS-CoV-2 spike protein.
Sztain T, Ahn SH, Bogetti AT, Casalino L, Goldsmith JA, Seitz E, McCool RS, Kearns FL, Acosta-Reyes F, Maji S, Mashayekhi G, McCammon JA, Ourmazd A, Frank J, McLellan JS, Chong LT, Amaro RE. Sztain T, et al. Among authors: casalino l. Nat Chem. 2021 Oct;13(10):963-968. doi: 10.1038/s41557-021-00758-3. Epub 2021 Aug 19. Nat Chem. 2021. PMID: 34413500 Free PMC article.
SARS-CoV-2 escape from a highly neutralizing COVID-19 convalescent plasma.
Andreano E, Piccini G, Licastro D, Casalino L, Johnson NV, Paciello I, Dal Monego S, Pantano E, Manganaro N, Manenti A, Manna R, Casa E, Hyseni I, Benincasa L, Montomoli E, Amaro RE, McLellan JS, Rappuoli R. Andreano E, et al. Among authors: casalino l. Proc Natl Acad Sci U S A. 2021 Sep 7;118(36):e2103154118. doi: 10.1073/pnas.2103154118. Proc Natl Acad Sci U S A. 2021. PMID: 34417349 Free PMC article.
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.
Dommer A, Casalino L, Kearns F, Rosenfeld M, Wauer N, Ahn SH, Russo J, Oliveira S, Morris C, Bogetti A, Trifan A, Brace A, Sztain T, Clyde A, Ma H, Chennubhotla C, Lee H, Turilli M, Khalid S, Tamayo-Mendoza T, Welborn M, Christensen A, Smith DG, Qiao Z, Sirumalla SK, O'Connor M, Manby F, Anandkumar A, Hardy D, Phillips J, Stern A, Romero J, Clark D, Dorrell M, Maiden T, Huang L, McCalpin J, Woods C, Gray A, Williams M, Barker B, Rajapaksha H, Pitts R, Gibbs T, Stone J, Zuckerman DM, Mulholland AJ, Miller T 3rd, Jha S, Ramanathan A, Chong L, Amaro RE. Dommer A, et al. Among authors: casalino l. Int J High Perform Comput Appl. 2023 Jan;37(1):28-44. doi: 10.1177/10943420221128233. Epub 2022 Oct 2. Int J High Perform Comput Appl. 2023. PMID: 36647365 Free PMC article.
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. 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.
#COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol.
Dommer A, Casalino L, Kearns F, Rosenfeld M, Wauer N, Ahn SH, Russo J, Oliveira S, Morris C, Bogetti A, Trifan A, Brace A, Sztain T, Clyde A, Ma H, Chennubhotla C, Lee H, Turilli M, Khalid S, Tamayo-Mendoza T, Welborn M, Christensen A, Smith DGA, Qiao Z, Sirumalla SK, O'Connor M, Manby F, Anandkumar A, Hardy D, Phillips J, Stern A, Romero J, Clark D, Dorrell M, Maiden T, Huang L, McCalpin J, Woods C, Gray A, Williams M, Barker B, Rajapaksha H, Pitts R, Gibbs T, Stone J, Zuckerman D, Mulholland A, Miller T 3rd, Jha S, Ramanathan A, Chong L, Amaro R. Dommer A, et al. Among authors: casalino l. bioRxiv [Preprint]. 2021 Nov 15:2021.11.12.468428. doi: 10.1101/2021.11.12.468428. bioRxiv. 2021. PMID: 34816263 Free PMC article. Updated. Preprint.
267 results