PROJECT #17342 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: 257,388

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Wednesday, 28 July 2021 15:34:03

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 6,023,898 245,485 24.54 1 hrs 59 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,184,073 236,392 21.93 1 hrs 6 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,213,588 221,257 19.04 1 hrs 16 mins
4 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 4,213,297 221,424 19.03 1 hrs 16 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,675,916 199,142 18.46 1 hrs 18 mins
6 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,575,282 206,219 17.34 1 hrs 23 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,869,388 193,759 14.81 2 hrs 37 mins
8 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,625,533 189,107 13.88 2 hrs 44 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,564,701 186,899 13.72 2 hrs 45 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,526,787 186,800 13.53 2 hrs 46 mins
11 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,522,402 186,545 13.52 2 hrs 46 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,445,867 182,464 13.40 2 hrs 47 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,280,543 180,604 12.63 2 hrs 54 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,143,317 176,486 12.14 2 hrs 59 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,034,129 172,605 11.78 2 hrs 2 mins
16 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,664,494 161,010 10.34 2 hrs 19 mins
17 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,520,161 154,139 9.86 2 hrs 26 mins
18 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,489,250 153,366 9.71 2 hrs 28 mins
19 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,421,095 151,232 9.40 3 hrs 33 mins
20 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,391,029 139,185 9.99 2 hrs 24 mins
21 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,317,408 147,429 8.94 3 hrs 41 mins
22 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,221,545 146,707 8.33 3 hrs 53 mins
23 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,166,435 142,960 8.16 3 hrs 56 mins
24 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,156,686 144,062 8.03 3 hrs 59 mins
25 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,155,870 141,521 8.17 3 hrs 56 mins
26 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,077,281 140,855 7.65 3 hrs 8 mins
27 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,067,587 140,123 7.62 3 hrs 9 mins
28 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,030,947 138,538 7.44 3 hrs 14 mins
29 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 887,621 132,070 6.72 4 hrs 34 mins
30 P104-100
GP104 [P104-100]
Nvidia GP104 872,486 131,373 6.64 4 hrs 37 mins
31 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 863,178 131,138 6.58 4 hrs 39 mins
32 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 732,776 123,633 5.93 4 hrs 3 mins
33 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 679,001 112,643 6.03 4 hrs 59 mins
34 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 670,457 120,185 5.58 4 hrs 18 mins
35 P106-100
GP106 [P106-100]
Nvidia GP106 560,785 113,304 4.95 5 hrs 51 mins
36 GeForce GTX 1650
TU117 [GeForce GTX 1650] 3091
Nvidia TU117 518,547 109,693 4.73 5 hrs 5 mins
37 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 432,867 104,264 4.15 6 hrs 47 mins
38 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 413,532 102,205 4.05 6 hrs 56 mins
39 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 363,131 90,787 4.00 6 hrs 0 mins
40 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 266,888 84,758 3.15 8 hrs 37 mins
41 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 246,644 34,168 7.22 3 hrs 19 mins
42 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 236,967 84,954 2.79 9 hrs 36 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Wednesday, 28 July 2021 15:34:03

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