PROJECT #17331 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: 244,411

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Thursday, 25 February 2021 23:08:16

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 6,147,517 234,955 26.16 1 hrs 55 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,620,698 231,770 24.25 1 hrs 59 mins
3 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,204,663 210,147 20.01 1 hrs 12 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,184,616 207,131 20.20 1 hrs 11 mins
5 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,991,086 186,932 16.00 1 hrs 30 mins
6 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,860,016 184,671 15.49 2 hrs 33 mins
7 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,831,679 184,602 15.34 2 hrs 34 mins
8 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,591,918 178,181 14.55 2 hrs 39 mins
9 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,483,975 176,307 14.09 2 hrs 42 mins
10 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,346,313 172,814 13.58 2 hrs 46 mins
11 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,050,001 163,970 12.50 2 hrs 55 mins
12 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 1,948,146 162,490 11.99 2 hrs 0 mins
13 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 1,839,581 159,669 11.52 2 hrs 5 mins
14 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,751,560 156,500 11.19 2 hrs 9 mins
15 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,576,486 151,456 10.41 2 hrs 18 mins
16 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,554,822 149,957 10.37 2 hrs 19 mins
17 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,394,317 145,881 9.56 3 hrs 31 mins
18 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,379,484 145,486 9.48 3 hrs 32 mins
19 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,296,025 141,946 9.13 3 hrs 38 mins
20 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,262,103 140,776 8.97 3 hrs 41 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 1,178,325 137,111 8.59 3 hrs 48 mins
22 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,090,302 133,962 8.14 3 hrs 57 mins
23 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,052,995 132,573 7.94 3 hrs 1 mins
24 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 905,936 126,141 7.18 3 hrs 21 mins
25 P104-100
GP104 [P104-100]
Nvidia GP104 870,427 124,409 7.00 3 hrs 26 mins
26 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 744,174 102,925 7.23 3 hrs 19 mins
27 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 714,472 114,527 6.24 4 hrs 51 mins
28 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 711,236 116,196 6.12 4 hrs 55 mins
29 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 463,079 99,833 4.64 5 hrs 10 mins
30 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 406,333 96,306 4.22 6 hrs 41 mins
31 P106-090
GP106 [P106-090]
Nvidia GP106 253,617 81,897 3.10 8 hrs 45 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Thursday, 25 February 2021 23:08:17

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

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