PROJECT #17344 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: 312,381

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 6,794,518 346,071 19.63 1 hrs 13 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,538,539 327,920 16.89 1 hrs 25 mins
3 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,836,348 310,869 15.56 2 hrs 33 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,542,017 307,232 14.78 2 hrs 37 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,460,939 305,432 14.61 2 hrs 39 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,894,625 292,998 13.29 2 hrs 48 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,228,319 273,525 11.80 2 hrs 2 mins
8 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,852,624 262,409 10.87 2 hrs 12 mins
9 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,751,833 259,902 10.59 2 hrs 16 mins
10 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,708,196 258,165 10.49 2 hrs 17 mins
11 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,701,352 257,939 10.47 2 hrs 17 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,698,596 258,204 10.45 2 hrs 18 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,495,335 252,229 9.89 2 hrs 26 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,337,112 246,951 9.46 3 hrs 32 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,233,991 240,809 9.28 3 hrs 35 mins
16 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 2,031,962 235,578 8.63 3 hrs 47 mins
17 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,727,560 224,459 7.70 3 hrs 7 mins
18 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,722,711 222,875 7.73 3 hrs 6 mins
19 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,608,198 214,273 7.51 3 hrs 12 mins
20 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,410,197 204,797 6.89 3 hrs 29 mins
21 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,337,913 204,012 6.56 4 hrs 40 mins
22 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,311,278 203,453 6.45 4 hrs 43 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,236,599 201,469 6.14 4 hrs 55 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 1,218,198 197,031 6.18 4 hrs 53 mins
25 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,195,277 196,070 6.10 4 hrs 56 mins
26 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,163,831 195,531 5.95 4 hrs 2 mins
27 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,142,543 179,930 6.35 4 hrs 47 mins
28 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,116,413 192,923 5.79 4 hrs 9 mins
29 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 916,768 181,200 5.06 5 hrs 45 mins
30 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 906,398 180,047 5.03 5 hrs 46 mins
31 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 756,642 169,499 4.46 5 hrs 23 mins
32 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 665,274 162,522 4.09 6 hrs 52 mins
33 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 625,718 159,504 3.92 6 hrs 7 mins
34 P106-100
GP106 [P106-100]
Nvidia GP106 591,039 156,236 3.78 6 hrs 21 mins
35 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 444,071 141,847 3.13 8 hrs 40 mins
36 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 443,586 135,816 3.27 7 hrs 21 mins
37 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 428,480 140,347 3.05 8 hrs 52 mins
38 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 295,798 123,948 2.39 10 hrs 3 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