PROJECT #17339 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)

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 Saturday, 17 April 2021 20:34:34

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
Average
1 Tesla V100 SXM2 16GB
GV100GL [Tesla V100 SXM2 16GB] M 14899
Nvidia GV100GL 6,540,930 257,398 25.41 1 hrs 57 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 6,359,305 253,972 25.04 1 hrs 58 mins
3 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,158,408 237,028 21.76 1 hrs 6 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,382,174 224,034 19.56 1 hrs 14 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,262,334 222,546 19.15 1 hrs 15 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,158,028 222,486 18.69 1 hrs 17 mins
7 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,838,482 216,374 17.74 1 hrs 21 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,000,722 198,984 15.08 2 hrs 35 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,824,612 195,791 14.43 2 hrs 40 mins
10 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,820,538 192,464 14.65 2 hrs 38 mins
11 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,711,269 192,759 14.07 2 hrs 42 mins
12 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 2,701,524 193,037 13.99 2 hrs 43 mins
13 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,565,530 189,311 13.55 2 hrs 46 mins
14 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,548,985 189,489 13.45 2 hrs 47 mins
15 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,316,719 183,501 12.63 2 hrs 54 mins
16 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,120,250 177,438 11.95 2 hrs 1 mins
17 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,071,140 175,677 11.79 2 hrs 2 mins
18 GeForce RTX 2080 SUPER Mobile / Max-Q
TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]
Nvidia TU104M 1,998,236 174,798 11.43 2 hrs 6 mins
19 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,709,201 165,381 10.33 2 hrs 19 mins
20 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,666,034 164,248 10.14 2 hrs 22 mins
21 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,553,853 158,197 9.82 2 hrs 27 mins
22 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,468,509 150,055 9.79 2 hrs 27 mins
23 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,380,044 154,683 8.92 3 hrs 41 mins
24 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,296,720 151,479 8.56 3 hrs 48 mins
25 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,271,641 150,575 8.45 3 hrs 51 mins
26 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,219,225 144,834 8.42 3 hrs 51 mins
27 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,166,676 145,557 8.02 3 hrs 60 mins
28 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,137,284 142,195 8.00 3 hrs 0 mins
29 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,124,405 144,230 7.80 3 hrs 5 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 1,118,101 143,035 7.82 3 hrs 4 mins
31 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,091,647 142,867 7.64 3 hrs 8 mins
32 GeForce GTX 1660 Mobile
TU116M [GeForce GTX 1660 Mobile]
Nvidia TU116M 1,023,179 139,985 7.31 3 hrs 17 mins
33 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,014,553 138,856 7.31 3 hrs 17 mins
34 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 923,601 135,255 6.83 4 hrs 31 mins
35 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 917,003 127,448 7.20 3 hrs 20 mins
36 P104-100
GP104 [P104-100]
Nvidia GP104 885,921 133,413 6.64 4 hrs 37 mins
37 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 854,712 131,612 6.49 4 hrs 42 mins
38 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 769,045 127,259 6.04 4 hrs 58 mins
39 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 598,751 113,365 5.28 5 hrs 33 mins
40 GeForce GTX 1650
TU117 [GeForce GTX 1650] 3091
Nvidia TU117 578,544 116,920 4.95 5 hrs 51 mins
41 P106-100
GP106 [P106-100]
Nvidia GP106 563,761 114,675 4.92 5 hrs 53 mins
42 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 543,650 110,542 4.92 5 hrs 53 mins
43 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 427,773 102,445 4.18 6 hrs 45 mins
44 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 415,547 102,155 4.07 6 hrs 54 mins
45 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 399,189 102,176 3.91 6 hrs 9 mins
46 GeForce GTX 1650 Ti Mobile
TU117M [GeForce GTX 1650 Ti Mobile]
Nvidia TU117M 367,849 101,329 3.63 7 hrs 37 mins
47 P106-090
GP106 [P106-090]
Nvidia GP106 284,815 91,327 3.12 8 hrs 42 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Saturday, 17 April 2021 20:34:34

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