11706 released to ADVANCED

[rafwiewiora]

Here we are simulating the NSD2 protein methyltransferase, a continuation of the Chodera Lab effort to map the conformational landscapes of all protein lysine methyltransferases - important epigenetic enzymes. This will provide powerful data for validations of existing chemical probes and inhibitors of this protein class, as well as will facilitate new explorations of the chemical space for further drug candidates.

NSD2's mutations and chromosomal translocations are implicated in reorganizing the epigenetic landscape in cancers such as multiple myelomas and pediatric acute lymphoblastic leukemia. [doi:10.1016/j.molcel.2011.08.042; doi:10.1038/ng.2777; doi:/10.1371/journal.pgen.1004566].

On interesting things about the simulation - we're continuing using the 4-dummy atom zinc atom model [http://www.mayo.edu/research/labs/compu ... a-approach] to model structural zinc clusters in these proteins.

Stats:
# atoms: 62560
credit: 21503
k-factor: 0.75
timeout: 7d
deadline: 10d

Mixed precision calculations are enforced (DP for motion integrations, SP for force calculations). All GPUs lacking DP support are excluded.