PROJECT #17333 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. 17329-331 replace 17316-8 (change from rectangular to truncated octahedron box) 17332-5 replace 17325-8 ((change from rectangular to truncated octahedron box).
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: 257,382
Core: OPENMM_22
Status: Public
PROJECT FOLDING PPD AVERAGES BY GPU
PPDDB data as of Tuesday, 07 February 2023 12:14:57
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 | 6,056,730 | 250,477 | 24.18 | 0 hrs 60 mins |
2 | GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB] |
Nvidia | GA102 | 5,339,026 | 241,269 | 22.13 | 1 hrs 5 mins |
3 | Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT] |
AMD | Navi 21 | 4,323,814 | 225,569 | 19.17 | 1 hrs 15 mins |
4 | GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448 |
Nvidia | TU102 | 4,274,628 | 224,171 | 19.07 | 1 hrs 16 mins |
5 | Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000] |
Nvidia | TU102GL | 3,815,421 | 216,015 | 17.66 | 1 hrs 22 mins |
6 | GeForce RTX 3070 GA104 [GeForce RTX 3070] |
Nvidia | GA104 | 2,856,668 | 195,881 | 14.58 | 2 hrs 39 mins |
7 | GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER] |
Nvidia | TU104 | 2,688,372 | 192,354 | 13.98 | 2 hrs 43 mins |
8 | GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068 |
Nvidia | TU104 | 2,680,515 | 192,119 | 13.95 | 2 hrs 43 mins |
9 | GeForce RTX 2080 TU104 [GeForce RTX 2080] |
Nvidia | TU104 | 2,541,236 | 188,714 | 13.47 | 2 hrs 47 mins |
10 | GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218 |
Nvidia | TU104 | 2,426,179 | 184,150 | 13.18 | 2 hrs 49 mins |
11 | GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti] |
Nvidia | GA104 | 2,324,436 | 182,395 | 12.74 | 2 hrs 53 mins |
12 | GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380 |
Nvidia | GP102 | 2,067,952 | 175,980 | 11.75 | 2 hrs 3 mins |
13 | GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER] |
Nvidia | TU106 | 2,026,557 | 173,960 | 11.65 | 2 hrs 4 mins |
14 | GeForce RTX 3060 GA106 [GeForce RTX 3060] |
Nvidia | GA106 | 1,698,203 | 162,948 | 10.42 | 2 hrs 18 mins |
15 | GeForce RTX 2060 TU104 [GeForce RTX 2060] |
Nvidia | TU104 | 1,584,488 | 161,019 | 9.84 | 2 hrs 26 mins |
16 | GeForce RTX 2060 TU106 [Geforce RTX 2060] |
Nvidia | TU106 | 1,529,070 | 159,367 | 9.59 | 3 hrs 30 mins |
17 | GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497 |
Nvidia | TU106 | 1,349,591 | 150,120 | 8.99 | 3 hrs 40 mins |
18 | GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873 |
Nvidia | GP104 | 1,323,450 | 152,133 | 8.70 | 3 hrs 46 mins |
19 | GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186 |
Nvidia | GP104 | 1,251,697 | 148,670 | 8.42 | 3 hrs 51 mins |
20 | GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632 |
Nvidia | GM200 | 1,204,627 | 147,370 | 8.17 | 3 hrs 56 mins |
21 | GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463 |
Nvidia | GP104 | 1,160,804 | 145,600 | 7.97 | 3 hrs 1 mins |
22 | GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER] |
Nvidia | TU116 | 1,104,826 | 142,927 | 7.73 | 3 hrs 6 mins |
23 | GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile] |
Nvidia | TU106M | 1,039,840 | 130,654 | 7.96 | 3 hrs 1 mins |
24 | GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti] |
Nvidia | TU116 | 914,110 | 134,480 | 6.80 | 4 hrs 32 mins |
25 | Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT] |
AMD | Navi 10 | 896,206 | 131,603 | 6.81 | 4 hrs 31 mins |
26 | P104-100 GP104 [P104-100] |
Nvidia | GP104 | 894,355 | 133,594 | 6.69 | 4 hrs 35 mins |
27 | GeForce GTX 1660 TU116 [GeForce GTX 1660] |
Nvidia | TU116 | 851,523 | 131,938 | 6.45 | 4 hrs 43 mins |
28 | GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372 |
Nvidia | GP106 | 741,376 | 124,926 | 5.93 | 4 hrs 3 mins |
29 | GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935 |
Nvidia | GP106 | 573,168 | 114,025 | 5.03 | 5 hrs 46 mins |
30 | P106-100 GP106 [P106-100] |
Nvidia | GP106 | 564,678 | 114,509 | 4.93 | 5 hrs 52 mins |
31 | Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M] |
AMD | Navi 14 | 468,214 | 106,790 | 4.38 | 5 hrs 28 mins |
32 | GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984 |
Nvidia | TU116 | 443,934 | 105,534 | 4.21 | 6 hrs 42 mins |
33 | Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q] |
Nvidia | TU117GLM | 383,333 | 104,707 | 3.66 | 7 hrs 33 mins |
34 | GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q] |
Nvidia | TU117M | 363,158 | 87,031 | 4.17 | 6 hrs 45 mins |
35 | GeForce GTX 1650 Ti Mobile TU117M [GeForce GTX 1650 Ti Mobile] |
Nvidia | TU117M | 344,376 | 88,679 | 3.88 | 6 hrs 11 mins |
36 | P106-090 GP106 [P106-090] |
Nvidia | GP106 | 285,564 | 91,352 | 3.13 | 8 hrs 41 mins |
PROJECT FOLDING PPD AVERAGES BY CPU BETA
PPDDB data as of Tuesday, 07 February 2023 12:14:57
Rank Project |
CPU Model |
Logical Processors (LP) |
PPD-PLP AVG PPD per 1 LP |
ALL LP-PPD (Estimated) |
Make |
---|