CORE22 project 11738 coming to ADVANCED

[rafwiewiora]

New CORE22 science coming to ADVANCED! This is a very large system -- 287229 atoms -- which might bring a particular set of challenges.

11738:
# atoms: 287229
credit: 29389
k-factor: 0.75
timeout: 5.8d
deadline: 8.2d
precision: mixed

The PRC2 complex is a therapeutic target for a number of cancers, currently undergoing clinical trials. It minimally consists of three proteins: EZH2, EED, and SUZ12. Its activity is regulated by a positive feedback loop, where the EED component reads already existing epigenetic marks and activates the EZH2 component to deposit more of them. Projects 11718-20 and 11728 collected an amazing amount of data looking at the dynamics of the three individual components of the complex, and this new project 11738 looks at the dynamics of the whole assembled complex. We are studying the allosteric mechanisms that control the functions of this molecular machine, as well as the potential for disrupting these mechanisms for the design of the next generation of inhibitors. Thanks folks!

[rafwiewiora]

Please use the 11737 project feedback thread: viewtopic.php?f=74&t=32073