PROJECT #18111 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE
PROJECT SUMMARY
18110: simulation for the complex of KRas(G12D)-GDP-KRpep-2d, with the initial structure of peptide ligand in the known binding position, exploring the binding dynamics of the complex and binding poses. 18111: binding simulation for the complex of KRas(G12D)-GDP-KRpep-2d, with the initial structure of peptide ligand 35A away from the protein center, exploring if the correct binding pose will be observed through the simulation. 18112-18114: binding simulation for the complex of KRas(G12D)-GDP-peptide, the binding pocket and binding pose is unknown.
We start with 100 randomly sampled initial structures, in each structure, the ligand center is 40A away from the protein center, with random direction and rotation.
The simulation is aimed to identify potential binding pocket and binding poses of the peptide.
The interactions between KRas protein and the peptide would provide insights in designing small molecules that bind with KRas. This is a project run by Roivant Sciences (formerly Silicon Therapeutics) as was officially announced in this press release: https://foldingathome.org/2021/04/20/maximizing-the-impact-of-foldinghome-by-engaging-industry-collaborators/ All data is being made publicly available in real time at https://console.cloud.google.com/storage/browser/stxfah-bucket.
PROJECT INFO
Manager(s): Rafal Wiewiora
Institution: Roivant Sciences (Silicon Therapeutics)
Project URL: roivant.com
PROJECT WORK UNIT SUMMARY
Atoms: 52,212
Core: OPENMM_22
Status: Beta
PROJECT FOLDING PPD AVERAGES BY GPU
PPDDB data as of Monday, 23 May 2022 03:34:40
|
Rank Project |
Model Name Folding@Home Identifier |
Make Brand |
GPU Model |
PPD Average |
Points WU Average |
WUs Day Average |
WU Time Average |
|---|---|---|---|---|---|---|---|
| 1 | GeForce RTX 3090 GA102 [GeForce RTX 3090] |
Nvidia | GA102 | 4,963,193 | 320,359 | 15.49 | 2 hrs 33 mins |
| 2 | GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448 |
Nvidia | TU102 | 4,651,788 | 314,014 | 14.81 | 2 hrs 37 mins |
| 3 | TITAN Xp GP102 [TITAN Xp] 12150 |
Nvidia | GP102 | 2,598,519 | 258,797 | 10.04 | 2 hrs 23 mins |
| 4 | GeForce RTX 3070 GA104 [GeForce RTX 3070] |
Nvidia | GA104 | 2,335,081 | 251,345 | 9.29 | 3 hrs 35 mins |
| 5 | Radeon VII Vega 20 [Radeon VII] 13,284 |
AMD | Vega 20 | 1,307,531 | 205,883 | 6.35 | 4 hrs 47 mins |
| 6 | GeForce GTX 1660 TU116 [GeForce GTX 1660] |
Nvidia | TU116 | 895,262 | 181,518 | 4.93 | 5 hrs 52 mins |
| 7 | GeForce GTX 960 GM206 [GeForce GTX 960] 2308 |
Nvidia | GM206 | 326,897 | 129,479 | 2.52 | 10 hrs 30 mins |
| 8 | GeForce GT 1030 GP108 [GeForce GT 1030] 1127 |
Nvidia | GP108 | 37,822 | 67,000 | 0.56 | 43 hrs 31 mins |
PROJECT FOLDING PPD AVERAGES BY CPU BETA
PPDDB data as of Monday, 23 May 2022 03:34:40
|
Rank Project |
CPU Model |
Logical Processors (LP) |
PPD-PLP AVG PPD per 1 LP |
ALL LP-PPD (Estimated) |
Make |
|---|
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