PROJECT #17308 FOLDING AT HOME PPD DATABASE

FOLDING FOR: COVID-19

PPDDB data as of Sunday, 29 November 2020 00:02:41

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: these projects are replacing 17304-6, as 17304-6 had to be stopped due to work server issues. 

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: 158,384

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

Model Make GPU PPD
(Average)
Points WU
(Average)
WUs Day
(Average)
WU Time
(Average)
GeForce RTX 3090 Nvidia GA102 6,544,556 206,338 31.72 1 hrs 45 mins
GeForce RTX 3080 10GB / 20GB Nvidia GA102 4,808,498 186,780 25.74 1 hrs 56 mins
TITAN RTX Nvidia TU102 4,772,519 188,195 25.36 1 hrs 57 mins
GeForce RTX 2080 Ti Rev. A Nvidia TU102 4,683,709 186,456 25.12 1 hrs 57 mins
GeForce RTX 2080 Ti Nvidia TU102 3,776,453 173,824 21.73 1 hrs 6 mins
Quadro RTX 6000/8000 Nvidia TU102GL 3,448,598 169,583 20.34 1 hrs 11 mins
GeForce RTX 3070 Nvidia GA104 3,377,624 165,817 20.37 1 hrs 11 mins
GeForce RTX 2080 Super Nvidia TU104 3,030,425 161,875 18.72 1 hrs 17 mins
GeForce RTX 2080 Nvidia TU104 2,913,214 160,228 18.18 1 hrs 19 mins
TITAN Xp Nvidia GP102 2,780,461 157,837 17.62 1 hrs 22 mins
GeForce RTX 2070 SUPER Nvidia TU104 2,604,085 154,400 16.87 1 hrs 25 mins
GeForce RTX 2080 Rev. A Nvidia TU104 2,593,172 148,060 17.51 1 hrs 22 mins
GeForce RTX 2070 SUPER Nvidia TU104 2,393,815 146,694 16.32 1 hrs 28 mins
GeForce GTX 1080 Ti Nvidia GP102 2,165,141 144,667 14.97 2 hrs 36 mins
GeForce RTX 2070 Rev. A Nvidia TU106 2,094,564 142,736 14.67 2 hrs 38 mins
GeForce RTX 2060 Super Nvidia TU106 2,053,146 141,467 14.51 2 hrs 39 mins
GeForce RTX 2080 SUPER Mobile / Max-Q Nvidia TU104M 1,980,316 140,895 14.06 2 hrs 42 mins
GeForce RTX 2060 KO Nvidia TU106-200A 1,873,830 138,475 13.53 2 hrs 46 mins
GeForce RTX 2060 Nvidia TU104 1,841,485 137,211 13.42 2 hrs 47 mins
Quadro RTX 4000 Nvidia TU104GL 1,693,732 133,918 12.65 2 hrs 54 mins
GeForce RTX 2070 Nvidia TU106 1,662,263 131,479 12.64 2 hrs 54 mins
GeForce RTX 2060 Nvidia TU106 1,591,970 130,587 12.19 2 hrs 58 mins
Radeon VII AMD Vega 20 1,512,889 128,861 11.74 2 hrs 3 mins
GeForce GTX 1080 Nvidia GP104 1,472,020 126,058 11.68 2 hrs 3 mins
GeForce GTX 1070 Ti Nvidia GP104 1,307,670 122,276 10.69 2 hrs 15 mins
GeForce GTX 1070 Nvidia GP104 1,189,615 117,869 10.09 2 hrs 23 mins
GeForce GTX 1660 SUPER Nvidia TU116 1,135,260 116,821 9.72 2 hrs 28 mins
GeForce GTX 980 Ti Nvidia GM200 1,125,021 116,260 9.68 2 hrs 29 mins
Radeon RX Vega 56/64 AMD Vega 10 XL/XT 1,022,859 112,682 9.08 3 hrs 39 mins
Radeon RX 5600/5600 XT - 5700/5700 XT AMD Navi 10 920,009 108,296 8.50 3 hrs 50 mins
GeForce RTX 2060 Mobile / Max-Q Nvidia TU106M 886,159 107,310 8.26 3 hrs 54 mins
GeForce GTX 1660 Nvidia TU116 857,734 106,896 8.02 3 hrs 59 mins
P104-100 Nvidia GP104 681,532 98,839 6.90 3 hrs 29 mins
GeForce GTX 1060 6GB Nvidia GP106 672,165 98,102 6.85 4 hrs 30 mins
GeForce GTX 1060 3GB Nvidia GP106 634,613 94,349 6.73 4 hrs 34 mins
GeForce GTX 1650 SUPER Nvidia TU116 577,286 93,584 6.17 4 hrs 53 mins
Quadro P2200 Nvidia GP106GL 504,105 89,333 5.64 4 hrs 15 mins
GeForce GTX 1650 Nvidia TU116 479,822 87,720 5.47 4 hrs 23 mins
P106-100 Nvidia GP106 471,532 87,487 5.39 4 hrs 27 mins
Radeon R9 Fury X AMD Fiji XT 457,165 86,548 5.28 5 hrs 33 mins
Radeon RX 470/480/570/580/590 AMD Ellesmere XT 442,217 85,416 5.18 5 hrs 38 mins
Radeon R9 200/300X Series AMD Hawaii 417,159 83,549 4.99 5 hrs 48 mins
GeForce GTX 1050 Ti Nvidia GP107 382,378 81,512 4.69 5 hrs 7 mins
Radeon R9 200/300 Series AMD Hawaii 330,280 75,739 4.36 6 hrs 30 mins
P106-090 Nvidia GP106 311,326 76,162 4.09 6 hrs 52 mins
Quadro T1000 Mobile Nvidia TU117GLM 282,318 73,840 3.82 6 hrs 17 mins
Radeon R9 280/HD 7900/8950 AMD Tahiti PRO 231,157 67,787 3.41 7 hrs 2 mins
Radeon RX 460 AMD Baffin XT 162,083 61,531 2.63 9 hrs 7 mins
Radeon R9 200 Series AMD Hawaii 157,050 60,458 2.60 9 hrs 14 mins
Polaris11 AMD Baffin 139,365 58,313 2.39 10 hrs 3 mins
Radeon HD 7800 AMD Pitcairn 134,039 57,507 2.33 10 hrs 18 mins
Radeon RX Vega M XL AMD Vega 126,286 54,177 2.33 10 hrs 18 mins
Radeon RX Vega gfx902 AMD raven 27,491 33,949 0.81 30 hrs 38 mins

PROJECT FOLDING PPD AVERAGES BY CPU (BETA TEST)

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

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