PROJECT #17333 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: 257,382

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 28 February 2021 14:09:14

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 6,125,040 252,277 24.28 1 hrs 59 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,671,624 246,739 22.99 1 hrs 3 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,430,457 227,104 19.51 1 hrs 14 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,323,814 225,569 19.17 1 hrs 15 mins
5 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,956,886 197,823 14.95 2 hrs 36 mins
6 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,864,836 196,564 14.57 2 hrs 39 mins
7 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,750,182 194,144 14.17 2 hrs 42 mins
8 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,560,090 189,107 13.54 2 hrs 46 mins
9 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,436,559 183,200 13.30 2 hrs 48 mins
10 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,191,675 180,037 12.17 2 hrs 58 mins
11 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,034,785 174,464 11.66 2 hrs 3 mins
12 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 1,963,025 173,498 11.31 2 hrs 7 mins
13 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,953,801 172,947 11.30 2 hrs 7 mins
14 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,592,839 161,750 9.85 2 hrs 26 mins
15 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,573,842 160,205 9.82 2 hrs 27 mins
16 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,308,383 151,592 8.63 3 hrs 47 mins
17 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,297,417 151,116 8.59 3 hrs 48 mins
18 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,261,193 149,610 8.43 3 hrs 51 mins
19 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,152,068 145,298 7.93 3 hrs 2 mins
20 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,081,306 140,915 7.67 3 hrs 8 mins
21 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 992,450 137,282 7.23 3 hrs 19 mins
22 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 962,812 119,465 8.06 3 hrs 59 mins
23 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 916,697 134,887 6.80 4 hrs 32 mins
24 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 865,507 132,457 6.53 4 hrs 40 mins
25 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 730,377 123,219 5.93 4 hrs 3 mins
26 P106-100
GP106 [P106-100]
Nvidia GP106 567,852 114,723 4.95 5 hrs 51 mins
27 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 565,948 112,666 5.02 5 hrs 47 mins
28 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 474,916 107,912 4.40 5 hrs 27 mins
29 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 468,214 106,790 4.38 5 hrs 28 mins
30 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 390,287 91,790 4.25 6 hrs 39 mins
31 P106-090
GP106 [P106-090]
Nvidia GP106 289,088 91,787 3.15 8 hrs 37 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 28 February 2021 14:09:14

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

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