Articles

Content with Viewpoints Coronavirus .

Sharing enables screening 16 million structures in 7 minutes

In silico research is integral in drug discovery. Schrödinger has developed a new algorithm which can exploit a GPU to perform significantly faster screening. Sharing a preprocessed molecular library file in Puhti disk reduces screening wall clock time from weeks to minutes.

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Structural biology guiding development of new SARS-Cov2 therapies

Ville Paavilainen at the University of Helsinki is researching a small molecule inhibitor that may prove useful in blocking SARS-CoV2 virus from replicating and thereby preventing the COVID-19 disease.

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Revealing the functional mechanism of the main protease of SARS-CoV-2

Ilpo Vattulainen's group is using atomistic molecular dynamics simulations and machine learning techniques to unveil the mechanism of action of the main protease (mPro) of the SARS-COV-2 virus.

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Using computer simulations in search of drugs against SARS-CoV-2

The researchers are searching areas on the surface of the new corona virus S-protein to which the drug could bind while preventing the virus from binding the ACE2 protein on the surface of human cells. The computing capacity reserved by CSC for research against the COVID-19 pandemic has significantly accelerated the progress of the research.

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