Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations

Singh, Rahul ; Bhardwaj, Vijay Kumar ; Das, Pralay ; Bhattacherjee, Dhananjay ; Zyryanov, Grigory V. ; Purohit, Rituraj

Computers in biology and medicine, 2022-07, Vol.146, p.105572-105572, Article 105572 [Periódico revisado por pares]

United States: Elsevier Ltd

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