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 Sunday, 28 February 2021 14:21:40

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 5,888,055 246,566 23.88 1 hrs 0 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,476,266 242,465 22.59 1 hrs 4 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,412,233 226,980 19.44 1 hrs 14 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,302,176 225,498 19.08 1 hrs 15 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,096,030 222,689 18.39 1 hrs 18 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,665,322 213,909 17.13 1 hrs 24 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,854,096 196,813 14.50 2 hrs 39 mins
8 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,761,167 195,020 14.16 2 hrs 42 mins
9 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,737,539 194,901 14.05 2 hrs 43 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,577,830 190,652 13.52 2 hrs 46 mins
11 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,445,397 187,660 13.03 2 hrs 51 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,421,296 185,996 13.02 2 hrs 51 mins
13 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,050,030 175,265 11.70 2 hrs 3 mins
14 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 1,997,370 175,330 11.39 2 hrs 6 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 1,981,654 171,108 11.58 2 hrs 4 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 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,649,701 157,514 10.47 2 hrs 17 mins
18 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,631,854 138,969 11.74 2 hrs 3 mins
19 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,599,664 162,837 9.82 2 hrs 27 mins
20 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,583,215 161,368 9.81 2 hrs 27 mins
21 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,288,896 151,508 8.51 3 hrs 49 mins
22 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,279,493 151,263 8.46 3 hrs 50 mins
23 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,261,441 150,477 8.38 3 hrs 52 mins
24 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,144,355 142,608 8.02 3 hrs 59 mins
25 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,106,478 144,165 7.68 3 hrs 8 mins
26 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,104,724 135,032 8.18 3 hrs 56 mins
27 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,074,325 142,302 7.55 3 hrs 11 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 1,015,497 137,782 7.37 3 hrs 15 mins
29 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 920,044 135,416 6.79 4 hrs 32 mins
30 P104-100
GP104 [P104-100]
Nvidia GP104 890,062 134,110 6.64 4 hrs 37 mins
31 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 789,179 127,033 6.21 4 hrs 52 mins
32 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 725,009 124,622 5.82 4 hrs 8 mins
33 P106-100
GP106 [P106-100]
Nvidia GP106 570,203 115,545 4.93 5 hrs 52 mins
34 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 559,640 113,849 4.92 5 hrs 53 mins
35 GeForce GTX 1650
TU117 [GeForce GTX 1650] 3091
Nvidia TU117 545,030 113,700 4.79 5 hrs 0 mins
36 GeForce GTX 1660 Mobile
TU116M [GeForce GTX 1660 Mobile]
Nvidia TU116M 489,460 69,760 7.02 3 hrs 25 mins
37 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 450,075 103,519 4.35 6 hrs 31 mins
38 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 447,117 107,262 4.17 6 hrs 45 mins
39 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 443,352 104,799 4.23 6 hrs 40 mins
40 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 438,257 105,533 4.15 6 hrs 47 mins
41 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 363,300 70,979 5.12 5 hrs 41 mins
42 P106-090
GP106 [P106-090]
Nvidia GP106 287,839 91,612 3.14 8 hrs 38 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 28 February 2021 14:21:40

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

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