PROJECT #17314 RESEARCH FOR COVID-19
FOLDING PERFORMANCE PROFILE
PROJECT SUMMARY
These projects involve the SARS-CoV-2 receptor binding domain (RBD) and its target receptor in humans, ACE2.
We are simulating these proteins alone and in complex with each other (and with and without glycosylation).
We will build Markov State Models using the Fah simulation data, which will help us identify the metastable states of each protein/protein complex.
Given these experiments, we hope to be able to explain the impact of glycosylation on RBD conformational dynamics as well as identify whether there are shifts in metastable states upon RBD:ACE2 binding.
Ultimately, the knowledge gained here will help infom drug design efforts. Note: 17313-6 replace 17307-9, as 17307-9 used a different, less stable integrator..
PROJECT INFO
Manager(s): Ivy Zhang
Institution: Memorial Sloan Kettering Cancer Center
Project URL: http://www.choderalab.org/members/#ivy-zhang
PROJECT WORK UNIT SUMMARY
Atoms: 58,816
Core: OPENMM_22
Status: Public
PROJECT FOLDING PPD AVERAGES BY GPU
PPDDB data as of Friday, 27 May 2022 05:13:30
|
Rank Project |
Model Name Folding@Home Identifier |
Make Brand |
GPU Model |
PPD Average |
Points WU Average |
WUs Day Average |
WU Time Average |
|---|---|---|---|---|---|---|---|
| 1 | GeForce GTX 1070 Mobile GP104M [GeForce GTX 1070 Mobile] |
Nvidia | GP104M | 961,530 | 50,037 | 19.22 | 1 hrs 15 mins |
| 2 | GeForce GTX 980 GM204 [GeForce GTX 980] 4612 |
Nvidia | GM204 | 674,387 | 43,957 | 15.34 | 2 hrs 34 mins |
| 3 | GeForce GTX 970 GM204 [GeForce GTX 970] 3494 |
Nvidia | GM204 | 581,043 | 42,081 | 13.81 | 2 hrs 44 mins |
| 4 | GeForce GTX 780 GK110 [GeForce GTX 780] 3977 |
Nvidia | GK110 | 409,497 | 37,669 | 10.87 | 2 hrs 12 mins |
| 5 | GeForce GTX 960 GM206 [GeForce GTX 960] 2308 |
Nvidia | GM206 | 306,783 | 34,195 | 8.97 | 3 hrs 41 mins |
| 6 | GeForce GTX 680 GK104 [GeForce GTX 680] 3250 |
Nvidia | GK104 | 244,589 | 31,760 | 7.70 | 3 hrs 7 mins |
| 7 | Quadro M2200 GM206 [Quadro M2200] |
Nvidia | GM206 | 234,082 | 31,334 | 7.47 | 3 hrs 13 mins |
| 8 | GeForce GTX 660 Ti GK104 [GeForce GTX 660 Ti] 2634 |
Nvidia | GK104 | 219,572 | 29,933 | 7.34 | 3 hrs 16 mins |
| 9 | GeForce GTX 750 Ti GM107 [GeForce GTX 750 Ti] 1389 |
Nvidia | GM107 | 153,060 | 27,045 | 5.66 | 4 hrs 14 mins |
| 10 | Quadro P620 GP107GL [Quadro P620] |
Nvidia | GP107GL | 146,663 | 26,741 | 5.48 | 4 hrs 23 mins |
| 11 | GeForce GTX 770 GK104 [GeForce GTX 770] 3213 |
Nvidia | GK104 | 133,950 | 25,937 | 5.16 | 5 hrs 39 mins |
| 12 | Quadro K2200 GM107GL [Quadro K2200] |
Nvidia | GM107GL | 132,616 | 25,844 | 5.13 | 5 hrs 41 mins |
| 13 | GeForce GT 1030 GP108 [GeForce GT 1030] 1127 |
Nvidia | GP108 | 108,547 | 24,042 | 4.51 | 5 hrs 19 mins |
| 14 | GeForce GTX 760 GK104 [GeForce GTX 760] 2258 |
Nvidia | GK104 | 106,985 | 23,851 | 4.49 | 5 hrs 21 mins |
| 15 | GeForce GTX 750 GM107 [GeForce GTX 750] 1111 |
Nvidia | GM107 | 100,596 | 23,637 | 4.26 | 6 hrs 38 mins |
| 16 | Quadro K4200 GK104 [Quadro K4200] |
Nvidia | GK104 | 97,271 | 23,534 | 4.13 | 6 hrs 48 mins |
| 17 | Quadro K1200 GM107GL [Quadro K1200] |
Nvidia | GM107GL | 91,302 | 22,807 | 4.00 | 6 hrs 60 mins |
| 18 | Quadro K620 GM107GL [Quadro K620] |
Nvidia | GM107GL | 59,096 | 19,727 | 3.00 | 8 hrs 1 mins |
| 19 | GeForce GTX 560 Ti GF114 [GeForce GTX 560 Ti] |
Nvidia | GF114 | 44,706 | 18,041 | 2.48 | 10 hrs 41 mins |
| 20 | GeForce 920M GK208 [GeForce 920M] |
Nvidia | GK208 | 31,559 | 16,075 | 1.96 | 12 hrs 13 mins |
| 21 | GeForce GTX 460 v2 GF114 [GeForce GTX 460 v2] 1045.6 |
Nvidia | GF114 | 30,529 | 15,406 | 1.98 | 12 hrs 7 mins |
| 22 | GeForce GTX 550 Ti GF116 [GeForce GTX 550 Ti] 691 |
Nvidia | GF116 | 20,382 | 12,974 | 1.57 | 15 hrs 17 mins |
| 23 | GeForce GT 710 GK208B [GeForce GT 710] 366 |
Nvidia | GK208B | 11,290 | 10,426 | 1.08 | 22 hrs 10 mins |
PROJECT FOLDING PPD AVERAGES BY CPU BETA
PPDDB data as of Friday, 27 May 2022 05:13:30
|
Rank Project |
CPU Model |
Logical Processors (LP) |
PPD-PLP AVG PPD per 1 LP |
ALL LP-PPD (Estimated) |
Make |
|---|
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