PROJECT #17337 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: 257,388

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Wednesday, 04 August 2021 19:04:08

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 6,381,126 251,580 25.36 1 hrs 57 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,340,188 239,104 22.33 1 hrs 4 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,364,219 223,999 19.48 1 hrs 14 mins
4 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,126,136 219,966 18.76 1 hrs 17 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,786,839 213,458 17.74 1 hrs 21 mins
6 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,756,804 203,895 18.43 1 hrs 18 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,916,415 194,564 14.99 2 hrs 36 mins
8 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,756,518 189,882 14.52 2 hrs 39 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,685,404 190,369 14.11 2 hrs 42 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,625,799 189,323 13.87 2 hrs 44 mins
11 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,569,186 186,894 13.75 2 hrs 45 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,418,946 183,778 13.16 2 hrs 49 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,331,598 182,169 12.80 2 hrs 53 mins
14 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,078,730 174,679 11.90 2 hrs 1 mins
15 GeForce RTX 2080 SUPER Mobile / Max-Q
TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]
Nvidia TU104M 1,960,186 172,407 11.37 2 hrs 7 mins
16 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 1,958,005 168,685 11.61 2 hrs 4 mins
17 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,812,086 166,381 10.89 2 hrs 12 mins
18 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,681,923 162,497 10.35 2 hrs 19 mins
19 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,664,785 162,865 10.22 2 hrs 21 mins
20 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,543,244 154,926 9.96 2 hrs 25 mins
21 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,524,772 157,377 9.69 2 hrs 29 mins
22 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,365,053 152,421 8.96 3 hrs 41 mins
23 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,252,328 148,088 8.46 3 hrs 50 mins
24 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,241,865 147,810 8.40 3 hrs 51 mins
25 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,190,680 143,618 8.29 3 hrs 54 mins
26 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,155,733 142,263 8.12 3 hrs 57 mins
27 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,127,243 143,515 7.85 3 hrs 3 mins
28 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,069,068 140,482 7.61 3 hrs 9 mins
29 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,040,763 139,182 7.48 3 hrs 13 mins
30 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,012,205 130,811 7.74 3 hrs 6 mins
31 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 1,003,676 137,280 7.31 3 hrs 17 mins
32 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 887,749 132,452 6.70 4 hrs 35 mins
33 P104-100
GP104 [P104-100]
Nvidia GP104 884,908 131,750 6.72 4 hrs 34 mins
34 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 849,371 130,619 6.50 4 hrs 41 mins
35 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 758,359 125,455 6.04 4 hrs 58 mins
36 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 644,237 118,099 5.46 4 hrs 24 mins
37 P106-100
GP106 [P106-100]
Nvidia GP106 558,417 113,210 4.93 5 hrs 52 mins
38 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 554,075 104,134 5.32 5 hrs 31 mins
39 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 438,998 105,264 4.17 6 hrs 45 mins
40 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 420,225 103,476 4.06 6 hrs 55 mins
41 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 412,434 102,094 4.04 6 hrs 56 mins
42 P106-090
GP106 [P106-090]
Nvidia GP106 279,119 89,861 3.11 8 hrs 44 mins
43 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 236,340 85,239 2.77 9 hrs 39 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Wednesday, 04 August 2021 19:04:08

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