FMO data for COVID-19-related proteins

 The infectious disease syndrome (COVID-19) caused by the novel coronavirus (SARS-CoV-2) entered a pandemic in March, 2020. The impact of COVID-19 on global health and economic activity is tremendous, many precious humans’ lives have been lost, and the loss of infrastructure due to urban lockdowns has reached unprecedented levels. Since most people do not have effective immunity to this emerging infectious disease, there is a risk that infected persons will account for a significant proportion of the world population in the future, and lack of effective medicines causes social unrest.

 For the development of anti-COVID-19 drugs, dozens of crystal structures for its drug targets including Main protease, RNA dependent RNA polymerase, and S protein have been already published by Protein Data Bank (PDB) as of April, 2020. We performed ab initio quantum chemical calculations based on the crystal structures using the FMO method and published the data at FMODB. We will continue to perform FMO calculations on the newly released PDB structures and update FMODB. The precise interaction data between the drug candidates and the proteins can be used for future drug design and vaccine development through FMODB.

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