PROJECT #17326 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 Monday, 23 May 2022 03:34:43

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	5,955,125	233,515	25.50	1 ^hrs 56 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,414,374	226,687	23.88	1 ^hrs 0 ^mins
3	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,359,226	211,633	20.60	1 ^hrs 10 ^mins
4	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,304,340	210,669	20.43	1 ^hrs 10 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,637,245	199,696	18.21	1 ^hrs 19 ^mins
6	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	3,305,412	191,285	17.28	1 ^hrs 23 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,217,504	190,675	16.87	1 ^hrs 25 ^mins
8	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,962,492	188,220	15.74	2 ^hrs 31 ^mins
9	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,716,641	180,688	15.03	2 ^hrs 36 ^mins
10	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,559,747	177,758	14.40	2 ^hrs 40 ^mins
11	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,517,072	175,725	14.32	2 ^hrs 41 ^mins
12	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,386,772	173,534	13.75	2 ^hrs 45 ^mins
13	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,353,620	171,821	13.70	2 ^hrs 45 ^mins
14	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,159,490	165,685	13.03	2 ^hrs 50 ^mins
15	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,144,342	163,804	13.09	2 ^hrs 50 ^mins
16	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	1,993,663	162,936	12.24	2 ^hrs 58 ^mins
17	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,665,079	153,849	10.82	2 ^hrs 13 ^mins
18	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,649,940	153,237	10.77	2 ^hrs 14 ^mins
19	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,613,928	152,560	10.58	2 ^hrs 16 ^mins
20	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,360,851	143,905	9.46	3 ^hrs 32 ^mins
21	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,352,444	142,685	9.48	3 ^hrs 32 ^mins
22	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,283,763	141,325	9.08	3 ^hrs 39 ^mins
23	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,281,568	138,216	9.27	3 ^hrs 35 ^mins
24	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,197,351	136,053	8.80	3 ^hrs 44 ^mins
25	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,154,271	134,303	8.59	3 ^hrs 48 ^mins
26	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,124,385	135,074	8.32	3 ^hrs 53 ^mins
27	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,117,841	134,059	8.34	3 ^hrs 53 ^mins
28	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,101,757	133,845	8.23	3 ^hrs 55 ^mins
29	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,028,561	130,039	7.91	3 ^hrs 2 ^mins
30	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	665,267	108,536	6.13	4 ^hrs 55 ^mins
31	P104-100 GP104 [P104-100]	Nvidia	GP104	653,195	113,065	5.78	4 ^hrs 9 ^mins
32	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	648,657	111,910	5.80	4 ^hrs 8 ^mins
33	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	627,030	111,436	5.63	4 ^hrs 16 ^mins
34	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	619,305	110,822	5.59	4 ^hrs 18 ^mins
35	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	587,105	108,835	5.39	4 ^hrs 27 ^mins
36	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	585,104	100,998	5.79	4 ^hrs 9 ^mins
37	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	576,244	108,713	5.30	5 ^hrs 32 ^mins
38	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	570,217	106,880	5.34	4 ^hrs 30 ^mins
39	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	456,228	100,309	4.55	5 ^hrs 17 ^mins
40	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	437,326	98,425	4.44	5 ^hrs 24 ^mins
41	P106-100 GP106 [P106-100]	Nvidia	GP106	434,341	98,632	4.40	5 ^hrs 27 ^mins
42	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	431,169	97,907	4.40	5 ^hrs 27 ^mins
43	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	396,965	91,568	4.34	6 ^hrs 32 ^mins
44	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	321,476	89,131	3.61	7 ^hrs 39 ^mins
45	P106-090 GP106 [P106-090]	Nvidia	GP106	271,174	84,183	3.22	7 ^hrs 27 ^mins
46	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	220,846	75,026	2.94	8 ^hrs 9 ^mins
47	Radeon HD 7800 Pitcairn [Radeon HD 7800]	AMD	Pitcairn	175,420	72,598	2.42	10 ^hrs 56 ^mins
48	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	167,370	61,065	2.74	9 ^hrs 45 ^mins
49	Ryzen 4900HS mobile Renoir [Ryzen 4900HS mobile]	AMD	Renoir	77,773	54,388	1.43	17 ^hrs 47 ^mins
50	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	54,633	49,344	1.11	22 ^hrs 41 ^mins
51	Radeon R7 250/HD 7700 R575A [Radeon R7 250/HD 7700]	AMD	R575A	37,186	39,713	0.94	26 ^hrs 38 ^mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 23 May 2022 03:34:43

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

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