PROJECT #17346 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: 273,048

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 6,930,848 302,633 22.90 1 hrs 3 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,636,467 285,316 19.76 1 hrs 13 mins
3 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 5,225,264 278,030 18.79 1 hrs 17 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,441,395 263,623 16.85 1 hrs 25 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 4,035,390 256,882 15.71 2 hrs 32 mins
6 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,985,982 249,325 15.99 2 hrs 30 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,425,823 231,647 14.79 2 hrs 37 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,224,738 236,835 13.62 2 hrs 46 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,762,024 224,798 12.29 2 hrs 57 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,736,811 223,812 12.23 2 hrs 58 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,681,250 221,598 12.10 2 hrs 59 mins
12 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,672,306 222,255 12.02 2 hrs 60 mins
13 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,619,456 220,796 11.86 2 hrs 1 mins
14 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,437,484 216,061 11.28 2 hrs 8 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,223,125 207,815 10.70 2 hrs 15 mins
16 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,138,068 204,664 10.45 2 hrs 18 mins
17 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 2,048,487 201,748 10.15 2 hrs 22 mins
18 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,787,223 195,234 9.15 3 hrs 37 mins
19 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,693,955 190,877 8.87 3 hrs 42 mins
20 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,656,301 189,913 8.72 3 hrs 45 mins
21 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,642,357 187,713 8.75 3 hrs 45 mins
22 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,384,601 175,791 7.88 3 hrs 3 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,285,836 172,635 7.45 3 hrs 13 mins
24 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,275,499 172,771 7.38 3 hrs 15 mins
25 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,253,197 172,408 7.27 3 hrs 18 mins
26 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,231,032 168,451 7.31 3 hrs 17 mins
27 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,197,265 163,748 7.31 3 hrs 17 mins
28 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,181,273 168,230 7.02 3 hrs 25 mins
29 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,073,703 155,540 6.90 3 hrs 29 mins
30 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,058,246 162,238 6.52 4 hrs 41 mins
31 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 1,022,532 162,020 6.31 4 hrs 48 mins
32 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 924,250 155,620 5.94 4 hrs 2 mins
33 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 904,213 155,187 5.83 4 hrs 7 mins
34 P104-100
GP104 [P104-100]
Nvidia GP104 884,811 154,395 5.73 4 hrs 11 mins
35 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 723,769 142,555 5.08 5 hrs 44 mins
36 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 679,152 141,360 4.80 5 hrs 60 mins
37 P106-100
GP106 [P106-100]
Nvidia GP106 568,625 133,255 4.27 6 hrs 37 mins
38 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 564,481 132,742 4.25 6 hrs 39 mins
39 GeForce GTX 1650 Ti Mobile
TU116M [GeForce GTX 1650 Ti Mobile]
Nvidia TU116M 551,390 132,122 4.17 6 hrs 45 mins
40 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 490,130 120,657 4.06 6 hrs 54 mins
41 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 432,943 121,526 3.56 7 hrs 44 mins
42 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 374,785 115,082 3.26 7 hrs 22 mins
43 P106-090
GP106 [P106-090]
Nvidia GP106 369,589 115,494 3.20 7 hrs 30 mins
44 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 286,514 106,038 2.70 9 hrs 53 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