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 Sunday, 24 October 2021 12:40:05

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 1 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 Sunday, 24 October 2021 12:40:05

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make