PROJECT #17321 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: 308,569

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	6,803,816	561,516	12.12	2 ^hrs 59 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,455,362	516,902	10.55	2 ^hrs 16 ^mins
3	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,755,779	500,543	9.50	3 ^hrs 32 ^mins
4	TITAN RTX TU102 [TITAN RTX] 16310	Nvidia	TU102	4,673,310	499,155	9.36	3 ^hrs 34 ^mins
5	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,352,829	485,765	8.96	3 ^hrs 41 ^mins
6	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	4,116,860	476,664	8.64	3 ^hrs 47 ^mins
7	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	3,832,443	465,274	8.24	3 ^hrs 55 ^mins
8	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,376,025	443,318	7.62	3 ^hrs 9 ^mins
9	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,892,941	424,720	6.81	4 ^hrs 31 ^mins
10	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,876,242	414,425	6.94	3 ^hrs 27 ^mins
11	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,791,409	419,672	6.65	4 ^hrs 36 ^mins
12	GeForce RTX 2080 SUPER Mobile / Max-Q TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]	Nvidia	TU104M	2,700,490	414,239	6.52	4 ^hrs 41 ^mins
13	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	2,597,608	408,125	6.36	4 ^hrs 46 ^mins
14	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,515,853	401,381	6.27	4 ^hrs 50 ^mins
15	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,405,028	380,192	6.33	4 ^hrs 48 ^mins
16	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,365,451	397,372	5.95	4 ^hrs 2 ^mins
17	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	2,327,420	394,066	5.91	4 ^hrs 4 ^mins
18	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,311,699	389,774	5.93	4 ^hrs 3 ^mins
19	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,119,477	375,822	5.64	4 ^hrs 15 ^mins
20	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,114,315	377,193	5.61	4 ^hrs 17 ^mins
21	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,893,332	369,064	5.13	5 ^hrs 41 ^mins
22	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,703,718	355,805	4.79	5 ^hrs 1 ^mins
23	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,582,983	345,704	4.58	5 ^hrs 14 ^mins
24	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,568,790	346,383	4.53	5 ^hrs 18 ^mins
25	GeForce GTX Titan X GM200 [GeForce GTX Titan X] 6144	Nvidia	GM200	1,352,087	329,742	4.10	6 ^hrs 51 ^mins
26	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,317,922	326,071	4.04	6 ^hrs 56 ^mins
27	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,308,733	326,674	4.01	6 ^hrs 59 ^mins
28	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,183,952	315,441	3.75	6 ^hrs 24 ^mins
29	GeForce RTX 2060 Mobile / Max-Q TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550	Nvidia	TU106M	1,175,580	311,583	3.77	6 ^hrs 22 ^mins
30	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,161,019	307,105	3.78	6 ^hrs 21 ^mins
31	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,138,205	311,212	3.66	7 ^hrs 34 ^mins
32	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,108,368	304,190	3.64	7 ^hrs 35 ^mins
33	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,049,347	291,034	3.61	7 ^hrs 39 ^mins
34	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	931,777	291,073	3.20	7 ^hrs 30 ^mins
35	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	895,619	284,545	3.15	8 ^hrs 37 ^mins
36	P104-100 GP104 [P104-100]	Nvidia	GP104	892,184	285,661	3.12	8 ^hrs 41 ^mins
37	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	761,407	272,299	2.80	9 ^hrs 35 ^mins
38	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	721,031	268,961	2.68	9 ^hrs 57 ^mins
39	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	697,170	263,857	2.64	9 ^hrs 5 ^mins
40	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	666,431	260,710	2.56	9 ^hrs 23 ^mins
41	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	665,979	260,498	2.56	9 ^hrs 23 ^mins
42	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	645,978	256,564	2.52	10 ^hrs 32 ^mins
43	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	643,045	257,673	2.50	10 ^hrs 37 ^mins
44	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	620,516	254,179	2.44	10 ^hrs 50 ^mins
45	P106-100 GP106 [P106-100]	Nvidia	GP106	570,838	247,508	2.31	10 ^hrs 24 ^mins
46	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	448,808	228,750	1.96	12 ^hrs 14 ^mins
47	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	442,634	227,574	1.95	12 ^hrs 20 ^mins
48	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	364,876	213,371	1.71	14 ^hrs 2 ^mins
49	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	341,542	208,701	1.64	15 ^hrs 40 ^mins
50	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	309,132	201,831	1.53	16 ^hrs 40 ^mins
51	P106-090 GP106 [P106-090]	Nvidia	GP106	293,598	197,974	1.48	16 ^hrs 11 ^mins
52	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	219,922	180,278	1.22	20 ^hrs 40 ^mins
53	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	175,603	137,385	1.28	19 ^hrs 47 ^mins
54	Radeon HD 7800 Pitcairn [Radeon HD 7800]	AMD	Pitcairn	175,198	167,232	1.05	23 ^hrs 55 ^mins
55	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	74,792	125,831	0.59	40 ^hrs 23 ^mins
56	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	53,864	109,111	0.49	49 ^hrs 37 ^mins
57	Radeon R7 250/HD 7700 R575A [Radeon R7 250/HD 7700]	AMD	R575A	46,219	109,111	0.42	57 ^hrs 39 ^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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