PROJECT #17340 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)

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: 257,383

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 27 September 2021 14:58:26

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 6,392,077 253,942 25.17 1 hrs 57 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,330,569 241,747 22.05 1 hrs 5 mins
3 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,475,235 227,854 19.64 1 hrs 13 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,454,640 228,775 19.47 1 hrs 14 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,098,282 220,842 18.56 1 hrs 18 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,874,116 218,103 17.76 1 hrs 21 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,900,923 196,616 14.75 2 hrs 38 mins
8 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,889,316 196,834 14.68 2 hrs 38 mins
9 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,765,288 195,247 14.16 2 hrs 42 mins
10 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,655,693 191,656 13.86 2 hrs 44 mins
11 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,618,876 190,778 13.73 2 hrs 45 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,505,233 187,860 13.34 2 hrs 48 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,412,427 186,421 12.94 2 hrs 51 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,115,342 177,933 11.89 2 hrs 1 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,065,652 175,637 11.76 2 hrs 2 mins
16 GeForce RTX 2080 SUPER Mobile / Max-Q
TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]
Nvidia TU104M 1,981,503 173,269 11.44 2 hrs 6 mins
17 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,722,923 166,142 10.37 2 hrs 19 mins
18 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,688,128 165,780 10.18 2 hrs 21 mins
19 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,660,350 160,470 10.35 2 hrs 19 mins
20 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,551,206 158,457 9.79 2 hrs 27 mins
21 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,389,796 154,923 8.97 3 hrs 41 mins
22 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,379,275 155,065 8.89 3 hrs 42 mins
23 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,293,198 150,993 8.56 3 hrs 48 mins
24 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,279,829 151,386 8.45 3 hrs 50 mins
25 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,171,564 146,517 8.00 3 hrs 0 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 1,133,796 144,267 7.86 3 hrs 3 mins
27 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,123,403 142,193 7.90 3 hrs 2 mins
28 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,111,925 139,404 7.98 3 hrs 1 mins
29 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,096,734 143,886 7.62 3 hrs 9 mins
30 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,052,144 141,343 7.44 3 hrs 13 mins
31 GeForce GTX 1660 Mobile
TU116M [GeForce GTX 1660 Mobile]
Nvidia TU116M 1,033,746 140,971 7.33 3 hrs 16 mins
32 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 1,032,585 140,682 7.34 3 hrs 16 mins
33 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 963,928 137,567 7.01 3 hrs 26 mins
34 P104-100
GP104 [P104-100]
Nvidia GP104 890,645 133,996 6.65 4 hrs 37 mins
35 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 869,149 132,884 6.54 4 hrs 40 mins
36 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 763,189 126,948 6.01 4 hrs 60 mins
37 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 603,658 116,708 5.17 5 hrs 38 mins
38 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 581,193 114,032 5.10 5 hrs 43 mins
39 P106-100
GP106 [P106-100]
Nvidia GP106 570,296 115,594 4.93 5 hrs 52 mins
40 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 433,174 105,511 4.11 6 hrs 51 mins
41 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 416,863 99,208 4.20 6 hrs 43 mins
42 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 414,648 103,772 4.00 6 hrs 0 mins
43 GeForce GTX 1650 Ti Mobile
TU117M [GeForce GTX 1650 Ti Mobile]
Nvidia TU117M 359,874 86,051 4.18 6 hrs 44 mins
44 P106-090
GP106 [P106-090]
Nvidia GP106 283,004 91,573 3.09 8 hrs 46 mins
45 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 124,807 40,880 3.05 8 hrs 52 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 27 September 2021 14:58:26

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