PROJECT #17336 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: 257,386

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 6,403,449 254,841 25.13 1 hrs 57 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,317,583 240,106 22.15 1 hrs 5 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,411,546 227,110 19.42 1 hrs 14 mins
4 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,254,613 225,027 18.91 1 hrs 16 mins
5 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,853,430 211,366 18.23 1 hrs 19 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,851,923 217,581 17.70 1 hrs 21 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,920,541 197,334 14.80 2 hrs 37 mins
8 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,817,491 195,855 14.39 2 hrs 40 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,798,935 195,579 14.31 2 hrs 41 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,730,234 194,319 14.05 2 hrs 42 mins
11 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,683,332 193,190 13.89 2 hrs 44 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,484,030 187,756 13.23 2 hrs 49 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,284,866 183,021 12.48 2 hrs 55 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,135,828 178,452 11.97 2 hrs 0 mins
15 GeForce RTX 2080 SUPER Mobile / Max-Q
TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]
Nvidia TU104M 2,087,498 177,261 11.78 2 hrs 2 mins
16 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,082,408 176,424 11.80 2 hrs 2 mins
17 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,768,820 167,571 10.56 2 hrs 16 mins
18 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,709,154 165,656 10.32 2 hrs 20 mins
19 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,655,401 164,473 10.06 2 hrs 23 mins
20 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,586,215 161,123 9.84 2 hrs 26 mins
21 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,443,529 151,209 9.55 3 hrs 31 mins
22 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,391,284 155,374 8.95 3 hrs 41 mins
23 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,299,502 150,727 8.62 3 hrs 47 mins
24 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,296,450 150,930 8.59 3 hrs 48 mins
25 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,264,009 150,625 8.39 3 hrs 52 mins
26 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,194,999 147,734 8.09 3 hrs 58 mins
27 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,170,347 146,148 8.01 3 hrs 60 mins
28 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,074,516 140,396 7.65 3 hrs 8 mins
29 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,034,747 138,601 7.47 3 hrs 13 mins
30 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 928,141 135,916 6.83 4 hrs 31 mins
31 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 926,968 119,567 7.75 3 hrs 6 mins
32 P104-100
GP104 [P104-100]
Nvidia GP104 895,462 134,315 6.67 4 hrs 36 mins
33 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 759,631 127,005 5.98 4 hrs 1 mins
34 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 717,244 122,246 5.87 4 hrs 5 mins
35 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 621,179 116,014 5.35 4 hrs 29 mins
36 P106-100
GP106 [P106-100]
Nvidia GP106 568,825 115,385 4.93 5 hrs 52 mins
37 GeForce GTX 1650 Ti Mobile
TU117M [GeForce GTX 1650 Ti Mobile]
Nvidia TU117M 441,185 105,699 4.17 6 hrs 45 mins
38 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 425,655 82,189 5.18 5 hrs 38 mins
39 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 425,086 100,243 4.24 6 hrs 40 mins
40 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 421,327 104,195 4.04 6 hrs 56 mins
41 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 409,953 101,245 4.05 6 hrs 56 mins
42 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 322,479 44,789 7.20 3 hrs 20 mins
43 P106-090
GP106 [P106-090]
Nvidia GP106 286,856 91,902 3.12 8 hrs 41 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