PROJECT #17341 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)

17341-3 are repeats of 17336, 17337, and 17339 (RUN8), where each project has 5 RUNs starting from different equilibrated structures

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 Saturday, 08 May 2021 01:41:39

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 6,497,903 255,255 25.46 1 hrs 57 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,222,358 239,462 21.81 1 hrs 6 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,298,110 225,009 19.10 1 hrs 15 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,078,649 217,822 18.72 1 hrs 17 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,825,759 214,625 17.83 1 hrs 21 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,395,224 204,342 16.62 1 hrs 27 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,978,081 199,353 14.94 2 hrs 36 mins
8 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,707,334 190,742 14.19 2 hrs 41 mins
9 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,639,104 191,292 13.80 2 hrs 44 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,592,119 190,254 13.62 2 hrs 46 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,587,799 190,368 13.59 2 hrs 46 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,548,775 188,696 13.51 2 hrs 47 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,302,136 182,284 12.63 2 hrs 54 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,182,383 180,404 12.10 2 hrs 59 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,087,358 176,138 11.85 2 hrs 2 mins
16 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,761,887 165,308 10.66 2 hrs 15 mins
17 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,738,794 166,537 10.44 2 hrs 18 mins
18 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,639,907 162,893 10.07 2 hrs 23 mins
19 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,507,679 159,140 9.47 3 hrs 32 mins
20 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,438,949 149,973 9.59 3 hrs 30 mins
21 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,277,888 140,736 9.08 3 hrs 39 mins
22 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,232,669 149,227 8.26 3 hrs 54 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,198,348 147,981 8.10 3 hrs 58 mins
24 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,185,422 146,041 8.12 3 hrs 57 mins
25 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,068,063 141,939 7.52 3 hrs 11 mins
26 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,067,776 140,287 7.61 3 hrs 9 mins
27 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 896,913 134,269 6.68 4 hrs 36 mins
28 P104-100
GP104 [P104-100]
Nvidia GP104 891,724 133,912 6.66 4 hrs 36 mins
29 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 860,425 130,997 6.57 4 hrs 39 mins
30 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 758,446 126,842 5.98 4 hrs 1 mins
31 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 589,483 117,041 5.04 5 hrs 46 mins
32 P106-100
GP106 [P106-100]
Nvidia GP106 571,947 115,596 4.95 5 hrs 51 mins
33 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 453,818 107,232 4.23 6 hrs 40 mins
34 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 430,555 105,060 4.10 6 hrs 51 mins
35 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 414,378 97,026 4.27 6 hrs 37 mins
36 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 401,043 99,921 4.01 6 hrs 59 mins
37 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 289,563 92,201 3.14 8 hrs 39 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Saturday, 08 May 2021 01:41:39

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