Projects 11708 and 11710 coming to ADVANCED
Posted: Wed Nov 02, 2016 10:45 pm
Stats:
[Core21, GPU, Win/Lin]
11708:
# atoms: 30952
credit: 14448
k-factor: 0.75
timeout: 7d
deadline: 10d
11710:
# atoms: 35259 (this is mean number of atoms over 4 RUNs, there is a small variation between RUNs)
credit: 16674
k-factor: 0.75
timeout: 7d
deadline: 10d
We have 1 RUN in 11708 and 4 RUNs in 11710, mixed precision is used (GPUs without DP are excluded).
In these projects, and already active on FAH 11707, and 11709, we are looking at histone lysine methyltransferase SETD8. This protein has been found overexpressed in a number of cancers 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 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. In these particular projects we’re looking at the histone methyltransferase SETD8 - in 3 different initial conformations - with either its S-adenosyl methionine (SAM) co-factor or substrate peptide - we aim to explore conformations around most significant states of the catalytic cycle of this protein.
[Core21, GPU, Win/Lin]
11708:
# atoms: 30952
credit: 14448
k-factor: 0.75
timeout: 7d
deadline: 10d
11710:
# atoms: 35259 (this is mean number of atoms over 4 RUNs, there is a small variation between RUNs)
credit: 16674
k-factor: 0.75
timeout: 7d
deadline: 10d
We have 1 RUN in 11708 and 4 RUNs in 11710, mixed precision is used (GPUs without DP are excluded).
In these projects, and already active on FAH 11707, and 11709, we are looking at histone lysine methyltransferase SETD8. This protein has been found overexpressed in a number of cancers 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 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. In these particular projects we’re looking at the histone methyltransferase SETD8 - in 3 different initial conformations - with either its S-adenosyl methionine (SAM) co-factor or substrate peptide - we aim to explore conformations around most significant states of the catalytic cycle of this protein.