[GPU] PROJ13430-7 (OpenMM 22) COVID Moonshot Xray structures

[JohnChodera]

We've just released GPU (core22) projects 13430-7. These simulations are X-ray structures collected from the COVID Moonshot (http://covid.ai/postera) that will help us pick better starting structures for the COVID Moonshot weekly sprints (https://foldingathome.org/2020/07/28/in ... ew-therapy) and understand how the current compounds bind.

You can see all the structural data we have available here:
https://covid.postera.ai/covid/structures

These datasets will be analyzed and pushed to the AWS Open Dataset Registry:
https://registry.opendata.aws/foldingathome-covid19/

Project summary:

Code: Select all

13430 : apo Mpro monomer His41(0) Cys145(0)
13431 : apo Mpro monomer His41(+) Cys145(-)
13432 : holo Mpro monomer His41(0) Cys145(0)
13433 : holo Mpro monomer His41(+) Cys145(-)
13434 : apo Mpro dimer His41(0) Cys145(0)
13435 : apo Mpro dimer His41(+) Cys145(-)
13436 : holo Mpro dimer His41(0) Cys145(0)
13437 : holo Mpro dimer His41(+) Cys145(-)