PROJECT #17334 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: 257,392

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Friday, 27 May 2022 17:25:53

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	6,115,272	250,227	24.44	1 ^hrs 59 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,185,088	236,997	21.88	1 ^hrs 6 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,493,620	228,310	19.68	1 ^hrs 13 ^mins
4	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	4,096,555	221,636	18.48	1 ^hrs 18 ^mins
5	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,060,815	214,238	18.95	1 ^hrs 16 ^mins
6	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	3,855,168	215,890	17.86	1 ^hrs 21 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,744,898	192,469	14.26	2 ^hrs 41 ^mins
8	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,712,298	193,391	14.02	2 ^hrs 43 ^mins
9	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,678,792	192,193	13.94	2 ^hrs 43 ^mins
10	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,552,221	189,362	13.48	2 ^hrs 47 ^mins
11	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,416,583	184,965	13.07	2 ^hrs 50 ^mins
12	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,366,501	185,582	12.75	2 ^hrs 53 ^mins
13	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,299,986	183,679	12.52	2 ^hrs 55 ^mins
14	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,273,340	181,532	12.52	2 ^hrs 55 ^mins
15	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,062,841	173,780	11.87	2 ^hrs 1 ^mins
16	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,058,986	175,351	11.74	2 ^hrs 3 ^mins
17	GeForce RTX 3070 Mobile / Max-Q GA104M [GeForce RTX 3070 Mobile / Max-Q]	Nvidia	GA104M	1,844,833	169,995	10.85	2 ^hrs 13 ^mins
18	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,708,925	155,202	11.01	2 ^hrs 11 ^mins
19	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,650,167	156,819	10.52	2 ^hrs 17 ^mins
20	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,634,699	160,027	10.22	2 ^hrs 21 ^mins
21	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,582,976	161,730	9.79	2 ^hrs 27 ^mins
22	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,572,024	160,456	9.80	2 ^hrs 27 ^mins
23	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,261,885	147,820	8.54	3 ^hrs 49 ^mins
24	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,248,866	148,251	8.42	3 ^hrs 51 ^mins
25	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,146,399	145,211	7.89	3 ^hrs 2 ^mins
26	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,143,449	141,813	8.06	3 ^hrs 59 ^mins
27	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,141,934	142,896	7.99	3 ^hrs 0 ^mins
28	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,083,874	141,836	7.64	3 ^hrs 8 ^mins
29	GeForce RTX 2060 Mobile / Max-Q TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550	Nvidia	TU106M	1,062,708	140,537	7.56	3 ^hrs 10 ^mins
30	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,058,964	138,997	7.62	3 ^hrs 9 ^mins
31	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	915,110	134,738	6.79	4 ^hrs 32 ^mins
32	P104-100 GP104 [P104-100]	Nvidia	GP104	877,769	132,630	6.62	4 ^hrs 38 ^mins
33	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	735,904	124,602	5.91	4 ^hrs 4 ^mins
34	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	690,107	123,074	5.61	4 ^hrs 17 ^mins
35	P106-100 GP106 [P106-100]	Nvidia	GP106	563,879	114,751	4.91	5 ^hrs 53 ^mins
36	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	555,689	113,271	4.91	5 ^hrs 54 ^mins
37	GeForce GTX 1650 TU117 [GeForce GTX 1650] 3091	Nvidia	TU117	529,999	111,557	4.75	5 ^hrs 3 ^mins
38	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	470,208	88,843	5.29	5 ^hrs 32 ^mins
39	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	452,531	104,340	4.34	6 ^hrs 32 ^mins
40	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	418,093	103,624	4.03	6 ^hrs 57 ^mins
41	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	417,932	101,437	4.12	6 ^hrs 50 ^mins
42	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	411,062	103,437	3.97	6 ^hrs 2 ^mins
43	GeForce GTX 1650 Ti Mobile TU117M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU117M	355,976	83,514	4.26	6 ^hrs 38 ^mins
44	P106-090 GP106 [P106-090]	Nvidia	GP106	287,970	91,777	3.14	8 ^hrs 39 ^mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Friday, 27 May 2022 17:25:53

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

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