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High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.
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.
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: merzky a.
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.
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A new hourly dataset for photovoltaic energy production for the continental USA.
Hu W, Cervone G, Merzky A, Turilli M, Jha S.
Hu W, et al. Among authors: merzky a.
Data Brief. 2022 Jan 13;40:107824. doi: 10.1016/j.dib.2022.107824. eCollection 2022 Feb.
Data Brief. 2022.
PMID: 35141367
Free PMC article.
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Adaptive distributed replica-exchange simulations.
Luckow A, Jha S, Kim J, Merzky A, Schnor B.
Luckow A, et al. Among authors: merzky a.
Philos Trans A Math Phys Eng Sci. 2009 Jun 28;367(1897):2595-606. doi: 10.1098/rsta.2009.0051.
Philos Trans A Math Phys Eng Sci. 2009.
PMID: 19451113
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AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection.
Clyde A, Liu X, Brettin T, Yoo H, Partin A, Babuji Y, Blaiszik B, Mohd-Yusof J, Merzky A, Turilli M, Jha S, Ramanathan A, Stevens R.
Clyde A, et al. Among authors: merzky a.
Sci Rep. 2023 Feb 6;13(1):2105. doi: 10.1038/s41598-023-28785-9.
Sci Rep. 2023.
PMID: 36747041
Free PMC article.
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