PROJECT #17335 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: 257,383

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	6,247,288	253,440	24.65	1 ^hrs 58 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,301,687	239,470	22.14	1 ^hrs 5 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,490,081	228,120	19.68	1 ^hrs 13 ^mins
4	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	4,092,251	222,608	18.38	1 ^hrs 18 ^mins
5	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,089,505	219,060	18.67	1 ^hrs 17 ^mins
6	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	3,850,720	217,530	17.70	1 ^hrs 21 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,930,049	197,538	14.83	2 ^hrs 37 ^mins
8	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,745,520	194,446	14.12	2 ^hrs 42 ^mins
9	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,719,948	193,199	14.08	2 ^hrs 42 ^mins
10	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,569,548	190,525	13.49	2 ^hrs 47 ^mins
11	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,420,646	185,432	13.05	2 ^hrs 50 ^mins
12	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,403,386	184,698	13.01	2 ^hrs 51 ^mins
13	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,399,907	186,480	12.87	2 ^hrs 52 ^mins
14	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,070,242	176,570	11.72	2 ^hrs 3 ^mins
15	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,030,708	172,533	11.77	2 ^hrs 2 ^mins
16	GeForce RTX 3070 Mobile / Max-Q GA104M [GeForce RTX 3070 Mobile / Max-Q]	Nvidia	GA104M	1,875,731	171,828	10.92	2 ^hrs 12 ^mins
17	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,770,289	165,278	10.71	2 ^hrs 14 ^mins
18	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,596,306	157,519	10.13	2 ^hrs 22 ^mins
19	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,594,791	162,651	9.80	2 ^hrs 27 ^mins
20	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,578,327	161,540	9.77	2 ^hrs 27 ^mins
21	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,468,064	148,167	9.91	2 ^hrs 25 ^mins
22	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,290,540	150,363	8.58	3 ^hrs 48 ^mins
23	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,274,237	151,024	8.44	3 ^hrs 51 ^mins
24	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,191,012	147,558	8.07	3 ^hrs 58 ^mins
25	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,166,565	142,335	8.20	3 ^hrs 56 ^mins
26	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,150,319	142,437	8.08	3 ^hrs 58 ^mins
27	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,125,028	143,280	7.85	3 ^hrs 3 ^mins
28	GeForce RTX 2060 Mobile / Max-Q TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550	Nvidia	TU106M	1,106,132	144,109	7.68	3 ^hrs 8 ^mins
29	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,100,823	143,046	7.70	3 ^hrs 7 ^mins
30	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	918,076	135,335	6.78	4 ^hrs 32 ^mins
31	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	916,574	77,442	11.84	2 ^hrs 2 ^mins
32	P104-100 GP104 [P104-100]	Nvidia	GP104	891,129	134,107	6.64	4 ^hrs 37 ^mins
33	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	802,782	128,142	6.26	4 ^hrs 50 ^mins
34	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	737,746	125,166	5.89	4 ^hrs 4 ^mins
35	P106-100 GP106 [P106-100]	Nvidia	GP106	568,758	115,448	4.93	5 ^hrs 52 ^mins
36	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	561,442	112,932	4.97	5 ^hrs 50 ^mins
37	GeForce GTX 1650 TU117 [GeForce GTX 1650] 3091	Nvidia	TU117	543,412	113,580	4.78	5 ^hrs 1 ^mins
38	GeForce GTX 1660 Mobile TU116M [GeForce GTX 1660 Mobile]	Nvidia	TU116M	489,460	69,760	7.02	3 ^hrs 25 ^mins
39	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	452,808	104,057	4.35	6 ^hrs 31 ^mins
40	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	436,171	106,747	4.09	6 ^hrs 52 ^mins
41	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	428,369	81,810	5.24	5 ^hrs 35 ^mins
42	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	428,172	101,724	4.21	6 ^hrs 42 ^mins
43	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	420,808	104,099	4.04	6 ^hrs 56 ^mins
44	GeForce GTX 1650 Ti Mobile TU117M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU117M	414,104	99,031	4.18	6 ^hrs 44 ^mins
45	P106-090 GP106 [P106-090]	Nvidia	GP106	289,353	92,110	3.14	8 ^hrs 38 ^mins
46	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	113,783	67,559	1.68	14 ^hrs 15 ^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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