Project 11709 moving to ADVANCED and FAH

Any announcements about FAH policy, servers and new projects will be made here.

Moderators: Site Moderators, FAHC Science Team

Post Reply
rafwiewiora
Scientist
Posts: 167
Joined: Mon Aug 03, 2015 8:23 pm
Location: New York

Project 11709 moving to ADVANCED and FAH

Post by rafwiewiora »

11709 joining ADVANCED and FAH!
(we have been in ADVANCED for about a week now - apologies for the lateness of the post, and are moving to FAH right now).

Stats:
# atoms: 35200
credit: 15965
k-factor: 0.75
timeout: 7d
deadline: 10d
Mixed precision is used (no-DP GPUs excluded).

11709: Protein lysine methyltransferase SETD8, this protein has been found overexpressed in a number of cancer tissues and cancer cell lines, including ladder cancer, non-small cell and small cell lung carcinoma, chronic myelogenous leukemia, hepatocellular carcinoma, and pancreatic cancer. In some cancers, it has been found to promote tumorigenesis, and it has been implicated in cancer invasiveness and metastasis [DOI: 10.1186/s13148-016-0268-4]. We are here (and in project 11707, and in project 11708 which will be coming online shortly) interested in understanding the conformational landscape of SETD8 in as much detail as possible, so that eventually selective small molecule inhibitors and chemical probes can be designed and tested. The simulations in 11709 are started from 'domain chimeras', i.e. we have built homology models of SETD8 where we have taken some domains of the protein from one X-ray structure in the PDB archive and another domain from another X-ray structure, to test our hypothesis of the dynamics of this protein within its catalytic cycle and fill in the gaps where crystal structures are not available.

Thanks so much for helping out everyone!
Post Reply