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Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers.
Bhati AP, Wan S, Alfè D, Clyde AR, Bode M, Tan L, Titov M, Merzky A, Turilli M, Jha S, Highfield RR, Rocchia W, Scafuri N, Succi S, Kranzlmüller D, Mathias G, Wifling D, Donon Y, Di Meglio A, Vallecorsa S, Ma H, Trifan A, Ramanathan A, Brettin T, Partin A, Xia F, Duan X, Stevens R, Coveney PV. Bhati AP, et al. Among authors: scafuri n. Interface Focus. 2021 Oct 12;11(6):20210018. doi: 10.1098/rsfs.2021.0018. eCollection 2021 Dec 6. Interface Focus. 2021. PMID: 34956592 Free PMC article.