PROJECT #17324 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: 157,574

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	6,324,693	248,708	25.43	1 ^hrs 57 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,287,709	234,941	22.51	1 ^hrs 4 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,402,399	221,369	19.89	1 ^hrs 12 ^mins
4	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	3,810,068	208,353	18.29	1 ^hrs 19 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,709,863	209,483	17.71	1 ^hrs 21 ^mins
6	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	3,489,626	205,882	16.95	1 ^hrs 25 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,223,569	199,322	16.17	1 ^hrs 29 ^mins
8	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,922,587	192,368	15.19	2 ^hrs 35 ^mins
9	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,811,705	190,298	14.78	2 ^hrs 37 ^mins
10	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,537,962	184,696	13.74	2 ^hrs 45 ^mins
11	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,527,660	183,951	13.74	2 ^hrs 45 ^mins
12	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,493,514	182,278	13.68	2 ^hrs 45 ^mins
13	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,347,901	178,930	13.12	2 ^hrs 50 ^mins
14	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	2,318,768	178,906	12.96	2 ^hrs 51 ^mins
15	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,235,734	174,335	12.82	2 ^hrs 52 ^mins
16	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,034,039	170,640	11.92	2 ^hrs 1 ^mins
17	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,714,343	162,041	10.58	2 ^hrs 16 ^mins
18	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,660,246	159,836	10.39	2 ^hrs 19 ^mins
19	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,594,385	158,083	10.09	2 ^hrs 23 ^mins
20	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,560,189	150,367	10.38	2 ^hrs 19 ^mins
21	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,386,563	150,344	9.22	3 ^hrs 36 ^mins
22	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,263,754	146,585	8.62	3 ^hrs 47 ^mins
23	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,222,015	145,177	8.42	3 ^hrs 51 ^mins
24	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,211,970	144,595	8.38	3 ^hrs 52 ^mins
25	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,183,646	142,143	8.33	3 ^hrs 53 ^mins
26	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,084,169	138,227	7.84	3 ^hrs 4 ^mins
27	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,059,007	134,009	7.90	3 ^hrs 2 ^mins
28	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,045,955	137,491	7.61	3 ^hrs 9 ^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	934,768	131,553	7.11	3 ^hrs 23 ^mins
30	P104-100 GP104 [P104-100]	Nvidia	GP104	743,042	122,900	6.05	4 ^hrs 58 ^mins
31	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	638,099	116,529	5.48	4 ^hrs 23 ^mins
32	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	599,781	113,835	5.27	5 ^hrs 33 ^mins
33	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	596,496	103,178	5.78	4 ^hrs 9 ^mins
34	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	571,397	112,337	5.09	5 ^hrs 43 ^mins
35	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	548,326	110,124	4.98	5 ^hrs 49 ^mins
36	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	541,969	109,929	4.93	5 ^hrs 52 ^mins
37	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	530,749	109,731	4.84	5 ^hrs 58 ^mins
38	GeForce GTX 1650 TU117 [GeForce GTX 1650] 3091	Nvidia	TU117	509,883	108,655	4.69	5 ^hrs 7 ^mins
39	P106-100 GP106 [P106-100]	Nvidia	GP106	493,169	107,066	4.61	5 ^hrs 13 ^mins
40	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	460,163	104,681	4.40	5 ^hrs 28 ^mins
41	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	455,619	104,577	4.36	6 ^hrs 31 ^mins
42	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	440,307	103,670	4.25	6 ^hrs 39 ^mins
43	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	394,060	85,325	4.62	5 ^hrs 12 ^mins
44	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	356,499	69,902	5.10	5 ^hrs 42 ^mins
45	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	296,564	90,274	3.29	7 ^hrs 18 ^mins
46	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	295,759	90,536	3.27	7 ^hrs 21 ^mins
47	P106-090 GP106 [P106-090]	Nvidia	GP106	275,779	88,236	3.13	8 ^hrs 41 ^mins
48	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	220,492	82,181	2.68	9 ^hrs 57 ^mins
49	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	167,656	68,345	2.45	10 ^hrs 47 ^mins
50	Radeon HD 7800 Pitcairn [Radeon HD 7800]	AMD	Pitcairn	160,551	73,893	2.17	11 ^hrs 3 ^mins
51	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	125,971	67,694	1.86	13 ^hrs 54 ^mins
52	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	62,131	46,350	1.34	18 ^hrs 54 ^mins
53	Radeon R7 250/HD 7700 R575A [Radeon R7 250/HD 7700]	AMD	R575A	38,041	42,023	0.91	27 ^hrs 31 ^mins
54	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	24,224	39,533	0.61	39 ^hrs 10 ^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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