PROJECT #17347 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) 17336-40 replace 17330, 32-35 (fix glycan stereoisomer) 17341-3 are repeats of 17336, 17337, and 17339 (RUN8), where each project has 5 RUNs starting from different equilibrated structures.
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: 241,486
Core: OPENMM_22
Status: Public
PROJECT FOLDING PPD AVERAGES BY GPU
PPDDB data as of Tuesday, 07 February 2023 06:14:53
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 | 6,283,532 | 236,790 | 26.54 | 0 hrs 54 mins |
2 | GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB] |
Nvidia | GA102 | 5,262,180 | 225,226 | 23.36 | 1 hrs 2 mins |
3 | Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000] |
Nvidia | TU102GL | 4,323,947 | 211,771 | 20.42 | 1 hrs 11 mins |
4 | GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448 |
Nvidia | TU102 | 4,232,989 | 209,625 | 20.19 | 1 hrs 11 mins |
5 | GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448 |
Nvidia | TU102 | 3,391,653 | 195,355 | 17.36 | 1 hrs 23 mins |
6 | GeForce RTX 3070 GA104 [GeForce RTX 3070] |
Nvidia | GA104 | 3,002,323 | 187,066 | 16.05 | 1 hrs 30 mins |
7 | GeForce RTX 2080 TU104 [GeForce RTX 2080] |
Nvidia | TU104 | 2,636,614 | 179,317 | 14.70 | 2 hrs 38 mins |
8 | GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER] |
Nvidia | TU104 | 2,572,714 | 177,759 | 14.47 | 2 hrs 39 mins |
9 | GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti] |
Nvidia | GA104 | 2,562,816 | 176,386 | 14.53 | 2 hrs 39 mins |
10 | GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068 |
Nvidia | TU104 | 2,544,195 | 176,732 | 14.40 | 2 hrs 40 mins |
11 | GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218 |
Nvidia | TU104 | 2,329,003 | 167,366 | 13.92 | 2 hrs 43 mins |
12 | GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465 |
Nvidia | TU106 | 2,308,774 | 171,663 | 13.45 | 2 hrs 47 mins |
13 | GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380 |
Nvidia | GP102 | 2,121,177 | 167,202 | 12.69 | 2 hrs 54 mins |
14 | GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER] |
Nvidia | TU106 | 2,041,178 | 162,590 | 12.55 | 2 hrs 55 mins |
15 | GeForce RTX 3060 Laptop GPU GA106M [GeForce RTX 3060 Laptop GPU] |
Nvidia | GA106M | 1,901,506 | 160,620 | 11.84 | 2 hrs 2 mins |
16 | GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497 |
Nvidia | TU106 | 1,884,128 | 158,506 | 11.89 | 2 hrs 1 mins |
17 | GeForce RTX 3060 GA106 [GeForce RTX 3060] |
Nvidia | GA106 | 1,696,009 | 155,173 | 10.93 | 2 hrs 12 mins |
18 | GeForce RTX 2060 TU104 [GeForce RTX 2060] |
Nvidia | TU104 | 1,692,412 | 159,083 | 10.64 | 2 hrs 15 mins |
19 | GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q] |
Nvidia | GA106M | 1,572,054 | 150,751 | 10.43 | 2 hrs 18 mins |
20 | GeForce RTX 2060 TU106 [Geforce RTX 2060] |
Nvidia | TU106 | 1,377,542 | 139,472 | 9.88 | 2 hrs 26 mins |
21 | GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873 |
Nvidia | GP104 | 1,370,165 | 140,939 | 9.72 | 2 hrs 28 mins |
22 | GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186 |
Nvidia | GP104 | 1,251,177 | 140,130 | 8.93 | 3 hrs 41 mins |
23 | GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463 |
Nvidia | GP104 | 1,070,812 | 127,040 | 8.43 | 3 hrs 51 mins |
24 | GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile] |
Nvidia | TU106M | 1,056,900 | 120,730 | 8.75 | 3 hrs 44 mins |
25 | GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER] |
Nvidia | TU116 | 1,047,307 | 129,654 | 8.08 | 3 hrs 58 mins |
26 | Tesla M40 GM200GL [Tesla M40] 6844 |
Nvidia | GM200GL | 999,378 | 127,365 | 7.85 | 3 hrs 4 mins |
27 | GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti] |
Nvidia | TU116 | 896,840 | 123,951 | 7.24 | 3 hrs 19 mins |
28 | GeForce GTX 1660 TU116 [GeForce GTX 1660] |
Nvidia | TU116 | 881,171 | 124,915 | 7.05 | 3 hrs 24 mins |
29 | P104-100 GP104 [P104-100] |
Nvidia | GP104 | 878,084 | 124,573 | 7.05 | 3 hrs 24 mins |
30 | GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372 |
Nvidia | GP106 | 750,924 | 117,773 | 6.38 | 4 hrs 46 mins |
31 | GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935 |
Nvidia | GP106 | 678,042 | 114,364 | 5.93 | 4 hrs 3 mins |
32 | P106-100 GP106 [P106-100] |
Nvidia | GP106 | 566,683 | 107,629 | 5.27 | 5 hrs 33 mins |
33 | GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER] |
Nvidia | TU116 | 554,264 | 103,729 | 5.34 | 4 hrs 29 mins |
34 | Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q] |
Nvidia | TU117GLM | 477,853 | 101,708 | 4.70 | 5 hrs 6 mins |
35 | GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile] |
Nvidia | TU116M | 467,100 | 100,766 | 4.64 | 5 hrs 11 mins |
36 | GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984 |
Nvidia | TU116 | 437,849 | 98,765 | 4.43 | 5 hrs 25 mins |
37 | P106-090 GP106 [P106-090] |
Nvidia | GP106 | 366,390 | 93,445 | 3.92 | 6 hrs 7 mins |
38 | GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q] |
Nvidia | TU117M | 349,434 | 88,018 | 3.97 | 6 hrs 3 mins |
39 | GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862 |
Nvidia | GP107 | 293,011 | 86,342 | 3.39 | 7 hrs 4 mins |
PROJECT FOLDING PPD AVERAGES BY CPU BETA
PPDDB data as of Tuesday, 07 February 2023 06:14:53
Rank Project |
CPU Model |
Logical Processors (LP) |
PPD-PLP AVG PPD per 1 LP |
ALL LP-PPD (Estimated) |
Make |
---|