Article

Profiling Molecular Simulations of SARS-CoV-2 Main Protease (Mpro) Binding to Repurposed Drugs Using Neural Network Force Fields

2020-07-29

Abstract excerpt

With the current pandemic situation caused by a novel coronavirus disease (COVID-19), there is an urgent call to develop a working therapeutic against it. Efficient computations can minimize the efforts by identifying a subset of drugs that can potentially bind to the COVID-19 main protease or target protein (M PRO ). The results of computations are accompanied by an evaluation of their accuracy, which depends on...

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Literature Corpus work: dbac7e58-ba66-574e-b160-d80579fa940e
DOI: 10.26434/chemrxiv.12376094.v3

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