PROJECT #17309 FOLDING AT HOME PPD DATABASE

FOLDING FOR: COVID-19

PPDDB data as of Saturday, 28 November 2020 22:46:27

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: 200,474

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 5,951,311 259,796 22.91 1 hrs 3 mins
GeForce RTX 3080 10GB / 20GB Nvidia GA102 4,448,035 235,093 18.92 1 hrs 16 mins
GeForce RTX 2080 Ti Rev. A Nvidia TU102 4,228,178 232,589 18.18 1 hrs 19 mins
TITAN RTX Nvidia TU102 4,129,258 230,178 17.94 1 hrs 20 mins
GeForce RTX 2080 Ti Nvidia TU102 3,514,577 218,454 16.09 1 hrs 30 mins
Radeon RX 6800/6800 XT / 6900 XT AMD Navi 21 2,896,633 203,010 14.27 2 hrs 41 mins
GeForce RTX 3070 Nvidia GA104 2,871,022 202,133 14.20 2 hrs 41 mins
Quadro RTX 6000/8000 Nvidia TU102GL 2,825,050 207,749 13.60 2 hrs 46 mins
GeForce RTX 2080 Super Nvidia TU104 2,654,991 198,761 13.36 2 hrs 48 mins
GeForce RTX 2080 Rev. A Nvidia TU104 2,617,145 193,303 13.54 2 hrs 46 mins
GeForce RTX 2080 Nvidia TU104 2,552,624 197,134 12.95 2 hrs 51 mins
TITAN Xp Nvidia GP102 2,485,843 195,627 12.71 2 hrs 53 mins
GeForce RTX 2070 SUPER Nvidia TU104 2,314,881 189,077 12.24 2 hrs 58 mins
GeForce RTX 2070 SUPER Nvidia TU104 2,276,966 190,127 11.98 2 hrs 0 mins
GeForce RTX 2070 Rev. A Nvidia TU106 1,967,434 180,022 10.93 2 hrs 12 mins
GeForce RTX 2060 Super Nvidia TU106 1,901,991 177,494 10.72 2 hrs 14 mins
GeForce GTX 1080 Ti Nvidia GP102 1,822,401 173,320 10.51 2 hrs 17 mins
GeForce RTX 2080 SUPER Mobile / Max-Q Nvidia TU104M 1,792,566 175,501 10.21 2 hrs 21 mins
GeForce RTX 2070 Mobile Nvidia TU106BM 1,767,446 174,889 10.11 2 hrs 22 mins
GeForce RTX 2060 KO Nvidia TU106-200A 1,677,667 171,709 9.77 2 hrs 27 mins
GeForce RTX 2060 Nvidia TU104 1,648,475 169,945 9.70 2 hrs 28 mins
Quadro RTX 4000 Nvidia TU104GL 1,557,579 166,595 9.35 3 hrs 34 mins
Radeon VII AMD Vega 20 1,526,451 163,821 9.32 3 hrs 35 mins
GeForce RTX 2070 Nvidia TU106 1,466,456 160,219 9.15 3 hrs 37 mins
GeForce RTX 2060 Nvidia TU106 1,447,552 162,281 8.92 3 hrs 41 mins
GeForce GTX 1080 Nvidia GP104 1,263,372 154,801 8.16 3 hrs 56 mins
GeForce GTX Titan X Nvidia GM200 1,228,614 154,642 7.94 3 hrs 1 mins
GeForce GTX 1070 Ti Nvidia GP104 1,131,982 149,741 7.56 3 hrs 10 mins
GeForce GTX 1070 Nvidia GP104 1,083,994 147,278 7.36 3 hrs 16 mins
GeForce GTX 1660 SUPER Nvidia TU116 1,044,846 146,382 7.14 3 hrs 22 mins
Radeon RX Vega 56/64 AMD Vega 10 XL/XT 1,013,426 142,180 7.13 3 hrs 22 mins
GeForce GTX 980 Ti Nvidia GM200 960,866 141,311 6.80 4 hrs 32 mins
Radeon RX 5600/5600 XT - 5700/5700 XT AMD Navi 10 938,336 139,811 6.71 4 hrs 35 mins
GeForce RTX 2060 Mobile / Max-Q Nvidia TU106M 926,764 139,043 6.67 4 hrs 36 mins
GeForce GTX 1660 Ti Nvidia TU116 889,289 140,494 6.33 4 hrs 47 mins
GeForce GTX 1660 Nvidia TU116 729,804 127,448 5.73 4 hrs 11 mins
P104-100 Nvidia GP104 641,245 124,470 5.15 5 hrs 40 mins
GeForce GTX 1060 3GB Nvidia GP106 635,223 124,059 5.12 5 hrs 41 mins
GeForce GTX 1060 6GB Nvidia GP106 628,059 123,496 5.09 5 hrs 43 mins
GeForce GTX 1650 Ti Mobile Nvidia TU116M 527,787 116,968 4.51 5 hrs 19 mins
Radeon R9 Fury X AMD Fiji XT 524,596 115,010 4.56 5 hrs 16 mins
GeForce GTX 1650 SUPER Nvidia TU116 519,524 116,178 4.47 5 hrs 22 mins
GeForce GTX 1650 Nvidia TU116 450,317 110,427 4.08 6 hrs 53 mins
Radeon RX 5500/5500M / Pro 5500M AMD Navi 14 438,952 109,736 4.00 6 hrs 60 mins
P106-100 Nvidia GP106 437,381 109,570 3.99 6 hrs 1 mins
Radeon RX 470/480/570/580/590 AMD Ellesmere XT 423,899 106,560 3.98 6 hrs 2 mins
Radeon R9 200/300X Series AMD Hawaii 415,592 107,408 3.87 6 hrs 12 mins
Quadro P2200 Nvidia GP106GL 395,613 104,735 3.78 6 hrs 21 mins
GeForce GTX 1650 Mobile / Max-Q Nvidia TU117M 390,848 105,756 3.70 6 hrs 30 mins
Radeon R9 200/300 Series AMD Hawaii 346,978 100,015 3.47 7 hrs 55 mins
GeForce GTX 1050 Ti Nvidia GP107 338,240 100,656 3.36 7 hrs 9 mins
P106-090 Nvidia GP106 276,979 93,974 2.95 8 hrs 9 mins
Quadro T1000 Mobile Nvidia TU117GLM 266,824 93,074 2.87 8 hrs 22 mins
Radeon R9 280/HD 7900/8950 AMD Tahiti PRO 226,625 83,784 2.70 9 hrs 52 mins
Radeon RX 460 AMD Baffin XT 163,542 79,250 2.06 12 hrs 38 mins
Radeon R9 200 Series AMD Hawaii 151,422 76,600 1.98 12 hrs 8 mins
Radeon HD 7800 AMD Pitcairn 134,233 73,961 1.81 13 hrs 13 mins
Radeon RX Vega M XL AMD Vega 124,675 61,733 2.02 12 hrs 53 mins
Polaris11 AMD Baffin 94,570 65,948 1.43 17 hrs 44 mins
Radeon R7 250X/HD 7700/8760 AMD R575A 65,510 58,025 1.13 21 hrs 15 mins
Ryzen vega 8 mobile AMD Raven 46,413 51,115 0.91 26 hrs 26 mins
Radeon RX Vega gfx902 AMD raven 23,336 41,697 0.56 43 hrs 53 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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