COVID (GPU, core22 0.0.11) projects 13416-7 to FAH

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COVID (GPU, core22 0.0.11) projects 13416-7 to FAH

Postby JohnChodera » Fri Jul 03, 2020 5:56 am

We'll soon be rolling out the next two projects in the 134xx series, 13416-7, to FAH.

These projects retrospectively benchmark the accuracy of our relative free energy calculations against SARS-CoV-1 Mpro (main viral protease) to give the COVID Moonshot chemists an idea of what accuracy to expect for newly proposed compound modifications for SARS-CoV-2 Mpro.

They use the new core22 0.0.11 release, which adds support for compressed (.bz2 or .gz) XML files for both input and output, which saves a bunch of space on our servers.

For more information, check out

~ John Chodera // MSKCC
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