PROJECT #17334 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: 257,392

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Friday, 03 December 2021 04:36:09

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 6,115,272 250,227 24.44 1 hrs 59 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,185,088 236,997 21.88 1 hrs 6 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,493,620 228,310 19.68 1 hrs 13 mins
4 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,096,555 221,636 18.48 1 hrs 18 mins
5 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,060,815 214,238 18.95 1 hrs 16 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,855,168 215,890 17.86 1 hrs 21 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,744,898 192,469 14.26 2 hrs 41 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,712,298 193,391 14.02 2 hrs 43 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,678,792 192,193 13.94 2 hrs 43 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,552,221 189,362 13.48 2 hrs 47 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,416,583 184,965 13.07 2 hrs 50 mins
12 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,366,501 185,582 12.75 2 hrs 53 mins
13 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,299,986 183,679 12.52 2 hrs 55 mins
14 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,273,340 181,532 12.52 2 hrs 55 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,062,841 173,780 11.87 2 hrs 1 mins
16 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,058,986 175,351 11.74 2 hrs 3 mins
17 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 1,844,833 169,995 10.85 2 hrs 13 mins
18 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,708,925 155,202 11.01 2 hrs 11 mins
19 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,650,167 156,819 10.52 2 hrs 17 mins
20 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,634,699 160,027 10.22 2 hrs 21 mins
21 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,582,976 161,730 9.79 2 hrs 27 mins
22 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,572,024 160,456 9.80 2 hrs 27 mins
23 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,261,885 147,820 8.54 3 hrs 49 mins
24 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,248,866 148,251 8.42 3 hrs 51 mins
25 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,146,399 145,211 7.89 3 hrs 2 mins
26 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,143,449 141,813 8.06 3 hrs 59 mins
27 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,141,934 142,896 7.99 3 hrs 0 mins
28 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,083,874 141,836 7.64 3 hrs 8 mins
29 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,062,708 140,537 7.56 3 hrs 10 mins
30 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,058,964 138,997 7.62 3 hrs 9 mins
31 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 915,110 134,738 6.79 4 hrs 32 mins
32 P104-100
GP104 [P104-100]
Nvidia GP104 877,769 132,630 6.62 4 hrs 38 mins
33 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 735,904 124,602 5.91 4 hrs 4 mins
34 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 690,107 123,074 5.61 4 hrs 17 mins
35 P106-100
GP106 [P106-100]
Nvidia GP106 563,879 114,751 4.91 5 hrs 53 mins
36 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 555,689 113,271 4.91 5 hrs 54 mins
37 GeForce GTX 1650
TU117 [GeForce GTX 1650] 3091
Nvidia TU117 529,999 111,557 4.75 5 hrs 3 mins
38 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 470,208 88,843 5.29 5 hrs 32 mins
39 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 452,531 104,340 4.34 6 hrs 32 mins
40 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 418,093 103,624 4.03 6 hrs 57 mins
41 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 417,932 101,437 4.12 6 hrs 50 mins
42 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 411,062 103,437 3.97 6 hrs 2 mins
43 GeForce GTX 1650 Ti Mobile
TU117M [GeForce GTX 1650 Ti Mobile]
Nvidia TU117M 355,976 83,514 4.26 6 hrs 38 mins
44 P106-090
GP106 [P106-090]
Nvidia GP106 287,970 91,777 3.14 8 hrs 39 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Friday, 03 December 2021 04:36:09

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