PROJECT #17327 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..

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: 143,492

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Friday, 27 May 2022 05:13:30

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	5,970,853	233,910	25.53	1 ^hrs 56 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,435,710	226,803	23.97	1 ^hrs 0 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,319,461	211,081	20.46	1 ^hrs 10 ^mins
4	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,318,891	211,519	20.42	1 ^hrs 11 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,634,078	199,706	18.20	1 ^hrs 19 ^mins
6	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,245,268	191,974	16.90	1 ^hrs 25 ^mins
7	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	2,961,018	182,103	16.26	1 ^hrs 29 ^mins
8	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,921,405	187,643	15.57	2 ^hrs 32 ^mins
9	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,713,753	180,506	15.03	2 ^hrs 36 ^mins
10	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,637,873	179,164	14.72	2 ^hrs 38 ^mins
11	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,517,775	174,675	14.41	2 ^hrs 40 ^mins
12	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,394,374	173,773	13.78	2 ^hrs 45 ^mins
13	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,391,676	173,846	13.76	2 ^hrs 45 ^mins
14	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	1,984,897	161,983	12.25	2 ^hrs 58 ^mins
15	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,868,243	159,996	11.68	2 ^hrs 3 ^mins
16	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,666,472	153,937	10.83	2 ^hrs 13 ^mins
17	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,629,818	152,863	10.66	2 ^hrs 15 ^mins
18	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,610,037	152,385	10.57	2 ^hrs 16 ^mins
19	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,475,389	147,796	9.98	2 ^hrs 24 ^mins
20	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	1,453,129	128,398	11.32	2 ^hrs 7 ^mins
21	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,345,045	143,361	9.38	3 ^hrs 33 ^mins
22	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,275,293	140,498	9.08	3 ^hrs 39 ^mins
23	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,199,576	138,205	8.68	3 ^hrs 46 ^mins
24	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,175,787	136,450	8.62	3 ^hrs 47 ^mins
25	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,144,496	134,014	8.54	3 ^hrs 49 ^mins
26	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,111,512	134,057	8.29	3 ^hrs 54 ^mins
27	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,106,343	133,433	8.29	3 ^hrs 54 ^mins
28	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,029,900	131,410	7.84	3 ^hrs 4 ^mins
29	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	721,416	116,618	6.19	4 ^hrs 53 ^mins
30	P104-100 GP104 [P104-100]	Nvidia	GP104	625,800	111,306	5.62	4 ^hrs 16 ^mins
31	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	619,466	104,566	5.92	4 ^hrs 3 ^mins
32	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	586,063	108,995	5.38	4 ^hrs 28 ^mins
33	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	562,131	107,473	5.23	5 ^hrs 35 ^mins
34	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	532,677	102,933	5.17	5 ^hrs 38 ^mins
35	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	454,345	100,041	4.54	5 ^hrs 17 ^mins
36	P106-100 GP106 [P106-100]	Nvidia	GP106	439,402	98,882	4.44	5 ^hrs 24 ^mins
37	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	434,431	98,732	4.40	5 ^hrs 27 ^mins
38	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	432,336	98,218	4.40	5 ^hrs 27 ^mins
39	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	432,158	93,938	4.60	5 ^hrs 13 ^mins
40	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	371,234	64,654	5.74	4 ^hrs 11 ^mins
41	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	323,415	89,230	3.62	7 ^hrs 37 ^mins
42	P106-090 GP106 [P106-090]	Nvidia	GP106	272,471	84,321	3.23	7 ^hrs 26 ^mins
43	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	262,639	83,079	3.16	8 ^hrs 36 ^mins
44	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	244,620	63,638	3.84	6 ^hrs 15 ^mins
45	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	179,388	64,259	2.79	9 ^hrs 36 ^mins
46	Radeon HD 7800 Pitcairn [Radeon HD 7800]	AMD	Pitcairn	178,077	73,403	2.43	10 ^hrs 54 ^mins
47	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	83,318	56,317	1.48	16 ^hrs 13 ^mins
48	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	54,831	49,384	1.11	22 ^hrs 37 ^mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Friday, 27 May 2022 05:13:30

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

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