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 Wednesday, 28 July 2021 15:34:03

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 6,235,251 252,326 24.71 1 hrs 58 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,192,968 242,113 21.45 1 hrs 7 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,201,217 223,441 18.80 1 hrs 17 mins
4 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,859,455 213,810 18.05 1 hrs 20 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,723,408 212,786 17.50 1 hrs 22 mins
6 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,608,350 208,572 17.30 1 hrs 23 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,938,535 198,213 14.83 2 hrs 37 mins
8 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,616,420 191,028 13.70 2 hrs 45 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,589,805 190,020 13.63 2 hrs 46 mins
10 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,558,498 189,664 13.49 2 hrs 47 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,533,814 187,695 13.50 2 hrs 47 mins
12 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,486,793 187,775 13.24 2 hrs 49 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,302,774 182,651 12.61 2 hrs 54 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,177,475 179,971 12.10 2 hrs 59 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,055,543 174,077 11.81 2 hrs 2 mins
16 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,820,604 166,444 10.94 2 hrs 12 mins
17 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,719,403 166,428 10.33 2 hrs 19 mins
18 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,599,380 162,154 9.86 2 hrs 26 mins
19 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,540,027 156,389 9.85 2 hrs 26 mins
20 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,505,946 155,412 9.69 2 hrs 29 mins
21 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,358,097 150,130 9.05 3 hrs 39 mins
22 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,260,312 150,246 8.39 3 hrs 52 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,216,047 148,704 8.18 3 hrs 56 mins
24 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,215,477 146,505 8.30 3 hrs 54 mins
25 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,189,556 146,259 8.13 3 hrs 57 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 1,078,600 140,884 7.66 3 hrs 8 mins
27 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,056,174 140,516 7.52 3 hrs 12 mins
28 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 1,021,128 140,081 7.29 3 hrs 18 mins
29 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 901,314 134,492 6.70 4 hrs 35 mins
30 P104-100
GP104 [P104-100]
Nvidia GP104 893,093 134,001 6.66 4 hrs 36 mins
31 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 868,671 132,454 6.56 4 hrs 40 mins
32 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 739,997 125,068 5.92 4 hrs 3 mins
33 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 589,483 117,041 5.04 5 hrs 46 mins
34 P106-100
GP106 [P106-100]
Nvidia GP106 569,349 115,384 4.93 5 hrs 52 mins
35 GeForce GTX 1650 Ti Mobile
TU116M [GeForce GTX 1650 Ti Mobile]
Nvidia TU116M 462,583 107,361 4.31 6 hrs 34 mins
36 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 461,093 101,512 4.54 5 hrs 17 mins
37 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 453,818 107,232 4.23 6 hrs 40 mins
38 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 433,844 105,314 4.12 6 hrs 50 mins
39 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 392,215 100,956 3.89 6 hrs 11 mins
40 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 244,529 77,858 3.14 8 hrs 38 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Wednesday, 28 July 2021 15:34:03

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