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 Friday, 03 December 2021 04:36:09

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 6,583,586 297,303 22.14 1 hrs 5 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,273,458 278,443 18.94 1 hrs 16 mins
3 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 5,221,789 278,012 18.78 1 hrs 17 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,291,077 260,005 16.50 1 hrs 27 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 4,289,469 260,641 16.46 1 hrs 27 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,988,656 253,348 15.74 2 hrs 31 mins
7 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,887,833 247,556 15.70 2 hrs 32 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,108,954 233,743 13.30 2 hrs 48 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,705,732 223,051 12.13 2 hrs 59 mins
10 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,678,360 222,083 12.06 2 hrs 59 mins
11 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,638,771 220,486 11.97 2 hrs 0 mins
12 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,611,269 220,413 11.85 2 hrs 2 mins
13 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,577,811 216,148 11.93 2 hrs 1 mins
14 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,414,918 215,543 11.20 2 hrs 9 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,221,584 208,113 10.67 2 hrs 15 mins
16 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,098,913 203,186 10.33 2 hrs 19 mins
17 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,756,202 192,828 9.11 3 hrs 38 mins
18 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,745,803 192,878 9.05 3 hrs 39 mins
19 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,628,757 187,723 8.68 3 hrs 46 mins
20 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,625,467 187,004 8.69 3 hrs 46 mins
21 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,609,909 187,645 8.58 3 hrs 48 mins
22 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,378,369 175,502 7.85 3 hrs 3 mins
23 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,314,146 175,323 7.50 3 hrs 12 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 1,310,713 174,868 7.50 3 hrs 12 mins
25 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,246,607 170,084 7.33 3 hrs 16 mins
26 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,175,186 163,158 7.20 3 hrs 20 mins
27 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,137,911 163,615 6.95 3 hrs 27 mins
28 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,063,652 162,150 6.56 4 hrs 40 mins
29 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 1,034,098 162,609 6.36 4 hrs 46 mins
30 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 941,970 156,936 6.00 4 hrs 60 mins
31 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 882,518 154,512 5.71 4 hrs 12 mins
32 P104-100
GP104 [P104-100]
Nvidia GP104 874,682 153,689 5.69 4 hrs 13 mins
33 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 734,970 144,575 5.08 5 hrs 43 mins
34 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 670,676 140,662 4.77 5 hrs 2 mins
35 GeForce GTX 1650 Ti Mobile
TU116M [GeForce GTX 1650 Ti Mobile]
Nvidia TU116M 577,599 133,379 4.33 6 hrs 33 mins
36 P106-100
GP106 [P106-100]
Nvidia GP106 564,855 133,011 4.25 6 hrs 39 mins
37 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 430,763 121,371 3.55 7 hrs 46 mins
38 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 416,503 111,395 3.74 6 hrs 25 mins
39 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 374,807 115,561 3.24 7 hrs 24 mins
40 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 257,782 95,520 2.70 9 hrs 54 mins
41 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 Friday, 03 December 2021 04:36:09

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