PROJECT #17323 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: 200,481

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	6,309,942	345,009	18.29	1 ^hrs 19 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,297,530	325,707	16.26	1 ^hrs 29 ^mins
3	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,549,700	310,741	14.64	2 ^hrs 38 ^mins
4	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,403,265	307,403	14.32	2 ^hrs 41 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,888,412	295,456	13.16	2 ^hrs 49 ^mins
6	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,204,098	276,497	11.59	2 ^hrs 4 ^mins
7	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,897,841	266,633	10.87	2 ^hrs 12 ^mins
8	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,794,877	262,668	10.64	2 ^hrs 15 ^mins
9	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	2,675,919	260,898	10.26	2 ^hrs 20 ^mins
10	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,591,062	256,087	10.12	2 ^hrs 22 ^mins
11	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,517,119	253,649	9.92	2 ^hrs 25 ^mins
12	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,368,519	250,224	9.47	3 ^hrs 32 ^mins
13	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,331,158	243,596	9.57	3 ^hrs 30 ^mins
14	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,118,028	235,861	8.98	3 ^hrs 40 ^mins
15	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,056,512	238,349	8.63	3 ^hrs 47 ^mins
16	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,977,770	236,451	8.36	3 ^hrs 52 ^mins
17	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,677,855	223,535	7.51	3 ^hrs 12 ^mins
18	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,666,583	222,956	7.47	3 ^hrs 13 ^mins
19	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,601,747	219,474	7.30	3 ^hrs 17 ^mins
20	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,444,782	212,600	6.80	4 ^hrs 32 ^mins
21	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,315,311	205,627	6.40	4 ^hrs 45 ^mins
22	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,220,431	198,149	6.16	4 ^hrs 54 ^mins
23	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,213,897	200,975	6.04	4 ^hrs 58 ^mins
24	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,211,005	198,080	6.11	4 ^hrs 56 ^mins
25	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,115,588	195,035	5.72	4 ^hrs 12 ^mins
26	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,114,812	194,923	5.72	4 ^hrs 12 ^mins
27	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,101,188	193,826	5.68	4 ^hrs 13 ^mins
28	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,093,669	192,483	5.68	4 ^hrs 13 ^mins
29	Tesla M40 GM200GL [Tesla M40] 6844	Nvidia	GM200GL	984,593	187,354	5.26	5 ^hrs 34 ^mins
30	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	946,480	185,245	5.11	5 ^hrs 42 ^mins
31	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	816,833	175,846	4.65	5 ^hrs 10 ^mins
32	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	698,227	167,471	4.17	6 ^hrs 45 ^mins
33	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	661,414	154,461	4.28	6 ^hrs 36 ^mins
34	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	648,427	162,503	3.99	6 ^hrs 1 ^mins
35	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	632,116	161,014	3.93	6 ^hrs 7 ^mins
36	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	620,578	161,069	3.85	6 ^hrs 14 ^mins
37	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	563,161	152,142	3.70	6 ^hrs 29 ^mins
38	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	532,140	152,599	3.49	7 ^hrs 53 ^mins
39	P106-100 GP106 [P106-100]	Nvidia	GP106	512,413	150,549	3.40	7 ^hrs 3 ^mins
40	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	485,698	134,403	3.61	7 ^hrs 38 ^mins
41	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	466,599	146,350	3.19	8 ^hrs 32 ^mins
42	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	442,583	142,743	3.10	8 ^hrs 44 ^mins
43	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	333,764	130,621	2.56	9 ^hrs 24 ^mins
44	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	258,301	118,448	2.18	11 ^hrs 0 ^mins
45	P106-090 GP106 [P106-090]	Nvidia	GP106	235,874	116,525	2.02	12 ^hrs 51 ^mins
46	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	213,757	112,405	1.90	13 ^hrs 37 ^mins
47	Radeon HD 7800 Pitcairn [Radeon HD 7800]	AMD	Pitcairn	178,140	106,214	1.68	14 ^hrs 19 ^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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