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#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: lee h. 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.
Extensible and Scalable Adaptive Sampling on Supercomputers.
Hruska E, Balasubramanian V, Lee H, Jha S, Clementi C. Hruska E, et al. Among authors: lee h. J Chem Theory Comput. 2020 Dec 8;16(12):7915-7925. doi: 10.1021/acs.jctc.0c00991. Epub 2020 Nov 10. J Chem Theory Comput. 2020. PMID: 33170696
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: lee h. 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.
Large-Scale Molecular Dynamics Simulations of Cellular Compartments.
Wilson E, Vant J, Layton J, Boyd R, Lee H, Turilli M, Hernández B, Wilkinson S, Jha S, Gupta C, Sarkar D, Singharoy A. Wilson E, et al. Among authors: lee h. Methods Mol Biol. 2021;2302:335-356. doi: 10.1007/978-1-0716-1394-8_18. Methods Mol Biol. 2021. PMID: 33877636
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
Clyde A, Galanie S, Kneller DW, Ma H, Babuji Y, Blaiszik B, Brace A, Brettin T, Chard K, Chard R, Coates L, Foster I, Hauner D, Kertesz V, Kumar N, Lee H, Li Z, Merzky A, Schmidt JG, Tan L, Titov M, Trifan A, Turilli M, Van Dam H, Chennubhotla SC, Jha S, Kovalevsky A, Ramanathan A, Head MS, Stevens R. Clyde A, et al. Among authors: lee h. J Chem Inf Model. 2022 Jan 10;62(1):116-128. doi: 10.1021/acs.jcim.1c00851. Epub 2021 Nov 18. J Chem Inf Model. 2022. PMID: 34793155 Free 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: lee h. 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. Among authors: lee h. 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.
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