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

牵牛星

大甜包与大毒包共存的系列，注意！
目前确认：13430/13431/13432是大毒包，PPD只有普通moonshot包的60%~80%
13435/13436是甜包
13437是大甜包，比普通moonshot包PPD高出30%

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/2020/0 ... cover-a-new-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(-)

金鹏

13435也是大甜包

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金鹏 发表于 2020-12-25 23:49
13435也是大甜包

应该是刚刚修正过base credit了，一开始跑的时候只有6万分