PROJECT #17335 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: 257,383

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Thursday, 13 May 2021 17:04:28

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 6,247,288 253,440 24.65 1 hrs 58 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,301,687 239,470 22.14 1 hrs 5 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,490,081 228,120 19.68 1 hrs 13 mins
4 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,092,251 222,608 18.38 1 hrs 18 mins
5 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,089,505 219,060 18.67 1 hrs 17 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,850,720 217,530 17.70 1 hrs 21 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,930,049 197,538 14.83 2 hrs 37 mins
8 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,745,520 194,446 14.12 2 hrs 42 mins
9 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,719,948 193,199 14.08 2 hrs 42 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,569,548 190,525 13.49 2 hrs 47 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,420,646 185,432 13.05 2 hrs 50 mins
12 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,403,386 184,698 13.01 2 hrs 51 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,399,907 186,480 12.87 2 hrs 52 mins
14 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,070,242 176,570 11.72 2 hrs 3 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,030,708 172,533 11.77 2 hrs 2 mins
16 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 1,875,731 171,828 10.92 2 hrs 12 mins
17 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,770,289 165,278 10.71 2 hrs 14 mins
18 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,596,306 157,519 10.13 2 hrs 22 mins
19 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,594,791 162,651 9.80 2 hrs 27 mins
20 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,578,327 161,540 9.77 2 hrs 27 mins
21 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,468,064 148,167 9.91 2 hrs 25 mins
22 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,290,540 150,363 8.58 3 hrs 48 mins
23 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,274,237 151,024 8.44 3 hrs 51 mins
24 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,191,012 147,558 8.07 3 hrs 58 mins
25 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,166,565 142,335 8.20 3 hrs 56 mins
26 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,150,319 142,437 8.08 3 hrs 58 mins
27 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,125,028 143,280 7.85 3 hrs 3 mins
28 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,106,132 144,109 7.68 3 hrs 8 mins
29 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,100,823 143,046 7.70 3 hrs 7 mins
30 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 918,076 135,335 6.78 4 hrs 32 mins
31 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 916,574 77,442 11.84 2 hrs 2 mins
32 P104-100
GP104 [P104-100]
Nvidia GP104 891,129 134,107 6.64 4 hrs 37 mins
33 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 802,782 128,142 6.26 4 hrs 50 mins
34 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 737,746 125,166 5.89 4 hrs 4 mins
35 P106-100
GP106 [P106-100]
Nvidia GP106 568,758 115,448 4.93 5 hrs 52 mins
36 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 561,442 112,932 4.97 5 hrs 50 mins
37 GeForce GTX 1650
TU117 [GeForce GTX 1650] 3091
Nvidia TU117 543,412 113,580 4.78 5 hrs 1 mins
38 GeForce GTX 1660 Mobile
TU116M [GeForce GTX 1660 Mobile]
Nvidia TU116M 489,460 69,760 7.02 3 hrs 25 mins
39 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 452,808 104,057 4.35 6 hrs 31 mins
40 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 436,171 106,747 4.09 6 hrs 52 mins
41 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 428,369 81,810 5.24 5 hrs 35 mins
42 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 428,172 101,724 4.21 6 hrs 42 mins
43 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 420,808 104,099 4.04 6 hrs 56 mins
44 GeForce GTX 1650 Ti Mobile
TU117M [GeForce GTX 1650 Ti Mobile]
Nvidia TU117M 414,104 99,031 4.18 6 hrs 44 mins
45 P106-090
GP106 [P106-090]
Nvidia GP106 289,353 92,110 3.14 8 hrs 38 mins
46 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 113,783 67,559 1.68 14 hrs 15 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Thursday, 13 May 2021 17:04:28

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