PROJECT #17329 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)

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: 312,033

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 28 February 2021 14:27:45

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 6,595,030 354,343 18.61 1 hrs 17 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 6,086,476 348,365 17.47 1 hrs 22 mins
3 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,995,269 323,811 15.43 2 hrs 33 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,824,904 322,520 14.96 2 hrs 36 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,617,908 280,529 12.90 2 hrs 52 mins
6 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,432,357 288,213 11.91 2 hrs 1 mins
7 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,030,112 277,262 10.93 2 hrs 12 mins
8 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,871,541 274,153 10.47 2 hrs 17 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,813,046 270,882 10.38 2 hrs 19 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,793,537 270,154 10.34 2 hrs 19 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,630,402 263,658 9.98 2 hrs 24 mins
12 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,430,386 257,920 9.42 3 hrs 33 mins
13 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,193,793 249,112 8.81 3 hrs 44 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,170,108 239,477 9.06 3 hrs 39 mins
15 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,928,307 238,795 8.08 3 hrs 58 mins
16 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,808,142 238,809 7.57 3 hrs 10 mins
17 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,761,449 231,756 7.60 3 hrs 9 mins
18 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,392,198 214,390 6.49 4 hrs 42 mins
19 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,352,990 211,800 6.39 4 hrs 45 mins
20 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,322,985 210,548 6.28 4 hrs 49 mins
21 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,314,329 208,827 6.29 4 hrs 49 mins
22 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,221,349 205,618 5.94 4 hrs 2 mins
23 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,174,791 201,755 5.82 4 hrs 7 mins
24 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,006,533 191,904 5.24 5 hrs 35 mins
25 P104-100
GP104 [P104-100]
Nvidia GP104 979,122 190,997 5.13 5 hrs 41 mins
26 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 950,677 189,213 5.02 5 hrs 47 mins
27 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 949,191 187,383 5.07 5 hrs 44 mins
28 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 795,531 178,032 4.47 5 hrs 22 mins
29 GeForce GTX 1650 Ti Mobile
TU116M [GeForce GTX 1650 Ti Mobile]
Nvidia TU116M 680,752 168,612 4.04 6 hrs 57 mins
30 P106-100
GP106 [P106-100]
Nvidia GP106 603,743 162,487 3.72 6 hrs 28 mins
31 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 578,645 160,150 3.61 7 hrs 39 mins
32 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 513,270 153,568 3.34 7 hrs 11 mins
33 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 512,733 153,654 3.34 7 hrs 12 mins
34 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 460,127 147,828 3.11 8 hrs 43 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 28 February 2021 14:27:45

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

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