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本帖最后由 金鹏 于 2015-7-21 14:43 编辑
不加参数跑core18包绝对给力哦
P9104-9114 moving to full FAH by msultan » Mon Dec 22, 2014 5:42 pm
I am moving the her2 kinase projects to full fah after running them on beta for ~3 weeks and adv for 10 days. Her2 is a member of the EGFR family of kinases whose amplification has been linked to several types of cancers(in particular breast cancer). The aim of p9104 to 9114 is to simulate Her2 its various mutants in order to understand its dynamics. We are also hoping in finding potentially druggable states with in the system.
Details:
PPD:4300
Core:18
OS:Win
GPU:Nvidia
PPD:5000
Deadline:13.2
Timeout:10.2
k-factor:0.75
SystemSize: ~46000-47000
Let me know if there are any issues with either of the projects.
Happy folding,
Muneeb
ps there are some technical issues with the psummary page that is preventing my project from showing up properly. Our devs are working on figuring out why. In the mean time, you might need to update your project info tab's manually if you are using a 3rd party points calculator. New Core 18(Windows) Beta Projects: 9104 and 9114 by msultan » Tue Nov 18, 2014 5:42 am
These are the first two of 12 projects on Her2 Kinase. Her2 is a member of the EGFR family of kinases whose amplification has been linked to several types of cances(in particular breast cancer). The aim of p9104 to 9114 is to simulate Her2 its various mutants in order to understand its dynamics. We are also hoping in finding potentially druggable states with in the system.
Details:
Core:18
OS:Win
GPU:Nvidia
PPD:5000
Deadline:13.2
Timeout:10.2
k-factor:0.75
SystemSize: ~47000
Let me know if there are any issues with either of the projects.
Happy folding,
Muneeb
ps. These are Core18 projects for Windows+NVIDIA only. New Core 18(Nvidia/Windows) Beta Projects: 9105-9110by msultan » Wed Nov 19, 2014 6:01 am Edit Note: I decided to use a single thread for p9105-9110 in order to avoid making multiple threads for the same project series.
Hello All,
As promised, this is the second round of 11 projects on Her2 Kinase. Her2 is a member of the EGFR family of kinases whose excessive activation has been linked to several types of cancers(in particular breast cancer). The aim of p9104 to 9114 is to simulate Her2 its various mutants in order to understand its dynamics. We are also hoping to find potentially druggable states with in the system for creating next gen targeted cancer therapies.
Details:
Core:18
OS:Win
GPU:Nvidia
PPD:4300
Deadline:13.2
Timeout:10.2
k-factor:0.75
SystemSize: ~47000
Let me know if there are any issues with either of the projects.
Happy folding,
Muneeb
ps. These are Core18 projects for Windows+NVIDIA only.
pps Hopefully the last 3 projects in this series will be released by the end of this week by Kjetil » Wed Nov 19, 2014 2:45 am It is slow on 970, TPF 4m 10s, PPD 86866 P 9114. The same on 980, TPF 3m 42s, PPD 103485 p 9114.
Project: 9114 (Run 17, Clone 0, Gen 1) tpf is 3m 48s ppd 96356, 980. Project: 9114 (Run 20, Clone 0, Gen 2) tpf is 3m 52s ppd 96068. 970.
It is slow 104xx is 87000 - 95000PPD.
New Core 18(Windows) Beta Projects: 9111,9112,9113[size=1em]by msultan » Tue Nov 25, 2014 4:32 am Hello All,
As promised, this is the last 3 of 11 projects on Her2 Kinase. Her2 is a member of the EGFR family of kinases whose excessive activation has been linked to several types of cancers(in particular breast cancer). The aim of p9104 to 9114 is to simulate Her2 its various mutants in order to understand its dynamics. We are also hoping to find potentially druggable states with in the system for creating next gen targeted cancer therapies.
Details:
Core:18
OS:Win
GPU:Nvidia
PPD:4300
Deadline:13.2
Timeout:10.2
k-factor:0.75
SystemSize: ~46000
There have been some issues regarding variation of points across runs. However, in general other systems in this series have been pretty stable and have not caused too many problems. In addition, the psummary page for these systems might not show up but if you manually search for the projects you should be able to find all the relevant details.
Let me know if there are any issues with any of these projects.
Happy folding,
Muneeb
msultanPande Group Member Posts: 30Joined: Tue Jun 25, 2013 7:27 am
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Breast Cancer and Her2 Kinase: Projects 9104-9114November 20, 2014 by Mark Piercy ·
We are continuing to make a big push into studying cancer. Next up, is work relevant for breast cancer. Specifically, we have started to study the Her2 Kinase, a part of the EGFRfamily of Tyrosine kinases, responsible for initiating a host of biochemical pathways. These kinases are critical for regulating cell division and thus mutations within the EGFR family have been linked to various types of cancers, including breast and pancreatic cancer. The aim of projects 9104 to 9114 is to understand the effect of certain mutations in the kinase domain of Her2. We are also hoping to find new druggable states within the system for creating the next generation of targeted cancer therapeutics, as well as to study the effect of mutations, which will give us insight into mutations present in breast cancer tumors. Model of ATP bound to Her2 Kinase
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发表于 2014-11-18 09:09:58
发表于 2014-11-18 16:23:35
