PROJECT #17345 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 6,516,165 297,204 21.92 1 hrs 6 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,327,998 280,050 19.03 1 hrs 16 mins
3 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,502,341 261,316 17.23 1 hrs 24 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,461,680 263,282 16.95 1 hrs 25 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,309,007 261,394 16.48 1 hrs 27 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,814,364 251,642 15.16 2 hrs 35 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,048,153 231,861 13.15 2 hrs 50 mins
8 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,838,450 226,507 12.53 2 hrs 55 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,721,663 223,456 12.18 2 hrs 58 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,714,020 223,782 12.13 2 hrs 59 mins
11 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,681,925 222,497 12.05 2 hrs 59 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,652,093 221,010 12.00 2 hrs 0 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,418,039 215,599 11.22 2 hrs 8 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,248,759 209,525 10.73 2 hrs 14 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,160,525 206,338 10.47 2 hrs 18 mins
16 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,743,272 192,206 9.07 3 hrs 39 mins
17 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,697,900 191,021 8.89 3 hrs 42 mins
18 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,667,312 189,215 8.81 3 hrs 43 mins
19 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,664,033 188,466 8.83 3 hrs 43 mins
20 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,612,817 186,729 8.64 3 hrs 47 mins
21 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,367,465 175,238 7.80 3 hrs 5 mins
22 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,344,166 176,344 7.62 3 hrs 9 mins
23 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,239,402 168,841 7.34 3 hrs 16 mins
24 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,175,907 162,096 7.25 3 hrs 19 mins
25 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,143,077 164,087 6.97 3 hrs 27 mins
26 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,052,257 162,503 6.48 4 hrs 42 mins
27 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 920,424 156,230 5.89 4 hrs 4 mins
28 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 886,780 154,848 5.73 4 hrs 11 mins
29 P104-100
GP104 [P104-100]
Nvidia GP104 870,196 153,561 5.67 4 hrs 14 mins
30 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 740,255 145,573 5.09 5 hrs 43 mins
31 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 663,775 140,012 4.74 5 hrs 4 mins
32 P106-100
GP106 [P106-100]
Nvidia GP106 564,192 132,988 4.24 6 hrs 39 mins
33 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 433,610 122,287 3.55 7 hrs 46 mins
34 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 425,841 120,953 3.52 7 hrs 49 mins
35 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 392,693 106,001 3.70 6 hrs 29 mins
36 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 257,782 95,520 2.70 9 hrs 54 mins
37 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 253,287 68,876 3.68 7 hrs 32 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