PROJECT #17331 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: 244,411

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 25 July 2021 21:22:54

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 6,091,909 235,258 25.89 1 hrs 56 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,561,275 230,553 24.12 1 hrs 60 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,403,188 212,276 20.74 1 hrs 9 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,940,591 205,000 19.22 1 hrs 15 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,897,320 202,985 19.20 1 hrs 15 mins
6 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,874,688 184,466 15.58 2 hrs 32 mins
7 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,722,979 181,780 14.98 2 hrs 36 mins
8 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,631,141 179,389 14.67 2 hrs 38 mins
9 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,578,748 178,312 14.46 2 hrs 40 mins
10 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,442,619 175,080 13.95 2 hrs 43 mins
11 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,318,515 171,329 13.53 2 hrs 46 mins
12 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,123,400 165,867 12.80 2 hrs 52 mins
13 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,004,174 162,368 12.34 2 hrs 57 mins
14 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 1,839,581 159,669 11.52 2 hrs 5 mins
15 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,781,771 153,668 11.59 2 hrs 4 mins
16 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,584,772 147,197 10.77 2 hrs 14 mins
17 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,568,470 150,955 10.39 2 hrs 19 mins
18 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,545,639 147,522 10.48 2 hrs 17 mins
19 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,525,352 149,690 10.19 2 hrs 21 mins
20 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,301,222 140,869 9.24 3 hrs 36 mins
21 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,258,182 140,569 8.95 3 hrs 41 mins
22 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,232,044 139,780 8.81 3 hrs 43 mins
23 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,164,319 136,577 8.53 3 hrs 49 mins
24 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,138,194 143,592 7.93 3 hrs 2 mins
25 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,124,292 134,565 8.36 3 hrs 52 mins
26 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,090,302 133,962 8.14 3 hrs 57 mins
27 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,072,113 132,641 8.08 3 hrs 58 mins
28 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 906,383 126,107 7.19 3 hrs 20 mins
29 P104-100
GP104 [P104-100]
Nvidia GP104 867,428 124,272 6.98 3 hrs 26 mins
30 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 807,971 117,350 6.89 3 hrs 29 mins
31 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 726,768 117,043 6.21 4 hrs 52 mins
32 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 592,973 99,263 5.97 4 hrs 1 mins
33 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 567,145 106,340 5.33 5 hrs 30 mins
34 P106-100
GP106 [P106-100]
Nvidia GP106 554,066 107,017 5.18 5 hrs 38 mins
35 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 468,833 100,929 4.65 5 hrs 10 mins
36 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 463,079 99,833 4.64 5 hrs 10 mins
37 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 405,959 96,264 4.22 6 hrs 41 mins
38 P106-090
GP106 [P106-090]
Nvidia GP106 287,688 86,124 3.34 7 hrs 11 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 25 July 2021 21:22:54

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