P9116 moving to full fah
Posted: Wed Feb 04, 2015 2:20 am
Hello everyone,
I am moving p9116 to full fah. The project simulates the dyanmics of the fyn kinase. This project is on a modified potential and it is possible that the system is unstable. The project will be slowly ramped up and I will pull it if I hear reports of it crashing out. Let me know either way. If this method works, we could potentially see speed ups in simulation time allowing us to more efficiently use resources.
More Science:
The fyn kinase is an enzyme present in multiple signaling pathways whose aberrant behavior leads to cancerous cell growth, and has also been implicated in the invasion of the dengue virus. This project continues the Pande Lab's effort to map out the conformational landscape of the src kinase family. Recent work from our lab on a similar kinase found a potentially druggable intermediate state(Shukla et al, Nature2014). The main aim of the present simulation is to get a better understanding of Fyn's dynamics in order to design better therapeutics.
The link between fyn and dengue: http://www.ncbi.nlm.nih.gov/pubmed/23616652
Recent Src Results: http://www.nature.com/ncomms/2014/14030 ... s4397.html
Some Project Stats:
Core 18
OS Win
client-type beta,advanced
timeout 8.0
deadline 10.0
k-factor 0.75
min-core-version 3
natoms ~33000
stats-credit 4000
Thanks,
Muneeb
I am moving p9116 to full fah. The project simulates the dyanmics of the fyn kinase. This project is on a modified potential and it is possible that the system is unstable. The project will be slowly ramped up and I will pull it if I hear reports of it crashing out. Let me know either way. If this method works, we could potentially see speed ups in simulation time allowing us to more efficiently use resources.
More Science:
The fyn kinase is an enzyme present in multiple signaling pathways whose aberrant behavior leads to cancerous cell growth, and has also been implicated in the invasion of the dengue virus. This project continues the Pande Lab's effort to map out the conformational landscape of the src kinase family. Recent work from our lab on a similar kinase found a potentially druggable intermediate state(Shukla et al, Nature2014). The main aim of the present simulation is to get a better understanding of Fyn's dynamics in order to design better therapeutics.
The link between fyn and dengue: http://www.ncbi.nlm.nih.gov/pubmed/23616652
Recent Src Results: http://www.nature.com/ncomms/2014/14030 ... s4397.html
Some Project Stats:
Core 18
OS Win
client-type beta,advanced
timeout 8.0
deadline 10.0
k-factor 0.75
min-core-version 3
natoms ~33000
stats-credit 4000
Thanks,
Muneeb