PROJECT #17332 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: 257,388

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Thursday, 25 February 2021 22:23:46

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 5,923,380 246,268 24.05 1 hrs 60 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,508,255 242,389 22.72 1 hrs 3 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,156,042 219,010 18.98 1 hrs 16 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,078,386 219,844 18.55 1 hrs 18 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,986,896 216,880 18.38 1 hrs 18 mins
6 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,051,750 198,687 15.36 2 hrs 34 mins
7 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,949,927 197,205 14.96 2 hrs 36 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,645,830 189,632 13.95 2 hrs 43 mins
9 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,531,294 186,742 13.56 2 hrs 46 mins
10 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,466,592 185,413 13.30 2 hrs 48 mins
11 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,311,703 180,533 12.80 2 hrs 52 mins
12 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,026,472 171,836 11.79 2 hrs 2 mins
13 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 1,991,718 172,956 11.52 2 hrs 5 mins
14 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,564,140 159,423 9.81 2 hrs 27 mins
15 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,544,937 157,002 9.84 2 hrs 26 mins
16 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,260,816 148,376 8.50 3 hrs 49 mins
17 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,249,682 147,867 8.45 3 hrs 50 mins
18 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,210,089 146,265 8.27 3 hrs 54 mins
19 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,097,331 141,607 7.75 3 hrs 6 mins
20 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,066,852 140,378 7.60 3 hrs 9 mins
21 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 969,958 135,033 7.18 3 hrs 20 mins
22 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 900,548 132,582 6.79 4 hrs 32 mins
23 P104-100
GP104 [P104-100]
Nvidia GP104 877,217 131,694 6.66 4 hrs 36 mins
24 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 597,039 109,166 5.47 4 hrs 23 mins
25 P106-100
GP106 [P106-100]
Nvidia GP106 562,048 113,493 4.95 5 hrs 51 mins
26 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 440,858 104,734 4.21 6 hrs 42 mins
27 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 423,797 103,425 4.10 6 hrs 51 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Thursday, 25 February 2021 22:23:46

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

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