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  • [\'Epigenomic Medicine, Department of Diabetes, Central Clinical School, Monash University, Melbourne, VIC, 3004, Australia; School of Science, College of Science, Engineering & Health, RMIT University, VIC, 3001, Australia.\', \'Epigenomic Medicine, Department of Diabetes, Central Clinical School, Monash University, Melbourne, VIC, 3004, Australia.\', \'Barcelona Supercomputing Center, Jordi Girona 29, E-08034, Barcelona, Spain; ICREA, Passeig Lluís Companys 23, E-08010, Barcelona, Spain.\', \'School of Science, College of Science, Engineering & Health, RMIT University, VIC, 3001, Australia.\', \'Epigenomic Medicine, Department of Diabetes, Central Clinical School, Monash University, Melbourne, VIC, 3004, Australia; Department of Clinical Pathology, The University of Melbourne, Parkville, VIC, 3052, Australia. Electronic address: tom.karagiannis@monash.edu.\']
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  • S1093-3263(21)00221-710.1016/j.jmgm.2021.108050
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  • Journal of molecular graphics & modelling
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  • Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition.
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  • 2022

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