PROJECT #17346 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: 273,048

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Thursday, 13 May 2021 17:04:28

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 7,091,652 303,979 23.33 1 hrs 2 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,767,231 288,982 19.96 1 hrs 12 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,586,323 265,122 17.30 1 hrs 23 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,295,905 256,371 16.76 1 hrs 26 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 4,035,390 256,882 15.71 2 hrs 32 mins
6 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,127,258 233,415 13.40 2 hrs 47 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,042,077 210,789 14.43 2 hrs 40 mins
8 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,852,590 226,687 12.58 2 hrs 54 mins
9 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,763,960 224,657 12.30 2 hrs 57 mins
10 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,761,184 224,704 12.29 2 hrs 57 mins
11 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,743,968 224,809 12.21 2 hrs 58 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,710,818 223,150 12.15 2 hrs 59 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,440,029 216,170 11.29 2 hrs 8 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,243,665 208,799 10.75 2 hrs 14 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,175,243 206,565 10.53 2 hrs 17 mins
16 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,997,951 202,024 9.89 2 hrs 26 mins
17 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,813,004 194,696 9.31 3 hrs 35 mins
18 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,807,319 195,090 9.26 3 hrs 35 mins
19 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,680,889 191,294 8.79 3 hrs 44 mins
20 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,624,525 188,443 8.62 3 hrs 47 mins
21 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,367,350 175,361 7.80 3 hrs 5 mins
22 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,285,836 172,635 7.45 3 hrs 13 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,272,957 174,317 7.30 3 hrs 17 mins
24 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,251,875 171,261 7.31 3 hrs 17 mins
25 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,247,835 171,523 7.28 3 hrs 18 mins
26 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,173,469 167,782 6.99 3 hrs 26 mins
27 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,073,703 155,540 6.90 3 hrs 29 mins
28 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,017,957 160,818 6.33 4 hrs 47 mins
29 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 929,492 157,022 5.92 4 hrs 3 mins
30 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 884,835 153,954 5.75 4 hrs 11 mins
31 P104-100
GP104 [P104-100]
Nvidia GP104 877,941 153,999 5.70 4 hrs 13 mins
32 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 722,281 142,105 5.08 5 hrs 43 mins
33 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 680,437 141,462 4.81 5 hrs 59 mins
34 P106-100
GP106 [P106-100]
Nvidia GP106 568,046 133,246 4.26 6 hrs 38 mins
35 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 564,481 132,742 4.25 6 hrs 39 mins
36 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 490,130 120,657 4.06 6 hrs 54 mins
37 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 448,522 123,138 3.64 7 hrs 35 mins
38 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 440,906 122,263 3.61 7 hrs 39 mins
39 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 286,514 106,038 2.70 9 hrs 53 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Thursday, 13 May 2021 17:04:28

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