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Interface Engineering of Carrier-Protein-Dependent Metabolic Pathways.
Sztain T, Corpuz JC, Bartholow TG, Sanlley Hernandez JO, Jiang Z, Mellor DA, Heberlig GW, La Clair JJ, McCammon JA, Burkart MD. Sztain T, et al. ACS Chem Biol. 2023 Sep 15;18(9):2014-2022. doi: 10.1021/acschembio.3c00238. Epub 2023 Sep 6. ACS Chem Biol. 2023. PMID: 37671411
#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: sztain t. 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.
Control of Unsaturation in De Novo Fatty Acid Biosynthesis by FabA.
Bartholow TG, Sztain T, Young MA, Lee DJ, Davis TD, Abagyan R, Burkart MD. Bartholow TG, et al. Among authors: sztain t. Biochemistry. 2022 Apr 5;61(7):608-615. doi: 10.1021/acs.biochem.2c00094. Epub 2022 Mar 8. Biochemistry. 2022. PMID: 35255690 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: sztain t. 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.
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: sztain t. 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.
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. 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.
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. 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.
17 results