PROJECT #17330 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: 257,386

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	5,878,955	247,653	23.74	1 ^hrs 1 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,486,995	244,083	22.48	1 ^hrs 4 ^mins
3	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,465,614	228,598	19.53	1 ^hrs 14 ^mins
4	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,363,901	226,040	19.31	1 ^hrs 15 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	4,078,239	221,771	18.39	1 ^hrs 18 ^mins
6	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	3,797,702	213,043	17.83	1 ^hrs 21 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,895,549	197,587	14.65	2 ^hrs 38 ^mins
8	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,818,442	196,269	14.36	2 ^hrs 40 ^mins
9	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,646,894	191,339	13.83	2 ^hrs 44 ^mins
10	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,609,492	190,685	13.68	2 ^hrs 45 ^mins
11	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,590,588	190,848	13.57	2 ^hrs 46 ^mins
12	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,443,779	186,969	13.07	2 ^hrs 50 ^mins
13	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,073,237	175,793	11.79	2 ^hrs 2 ^mins
14	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,976,114	174,329	11.34	2 ^hrs 7 ^mins
15	GeForce RTX 3070 Mobile / Max-Q GA104M [GeForce RTX 3070 Mobile / Max-Q]	Nvidia	GA104M	1,848,570	171,130	10.80	2 ^hrs 13 ^mins
16	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,743,284	165,467	10.54	2 ^hrs 17 ^mins
17	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,583,069	161,638	9.79	2 ^hrs 27 ^mins
18	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,578,332	161,558	9.77	2 ^hrs 27 ^mins
19	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	1,472,064	149,037	9.88	2 ^hrs 26 ^mins
20	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,442,942	146,374	9.86	2 ^hrs 26 ^mins
21	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,345,321	151,932	8.85	3 ^hrs 43 ^mins
22	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,242,367	146,983	8.45	3 ^hrs 50 ^mins
23	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,200,475	148,579	8.08	3 ^hrs 58 ^mins
24	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,118,707	139,878	8.00	3 ^hrs 0 ^mins
25	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,102,209	140,246	7.86	3 ^hrs 3 ^mins
26	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,087,391	143,276	7.59	3 ^hrs 10 ^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	1,086,938	141,988	7.66	3 ^hrs 8 ^mins
28	GeForce RTX 2060 Mobile / Max-Q TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550	Nvidia	TU106M	1,082,037	143,323	7.55	3 ^hrs 11 ^mins
29	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	918,225	135,236	6.79	4 ^hrs 32 ^mins
30	P104-100 GP104 [P104-100]	Nvidia	GP104	892,556	134,214	6.65	4 ^hrs 37 ^mins
31	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	753,479	126,776	5.94	4 ^hrs 2 ^mins
32	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	624,444	117,806	5.30	5 ^hrs 32 ^mins
33	P106-100 GP106 [P106-100]	Nvidia	GP106	572,259	115,640	4.95	5 ^hrs 51 ^mins
34	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	550,162	114,445	4.81	5 ^hrs 60 ^mins
35	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	451,529	107,423	4.20	6 ^hrs 43 ^mins
36	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	450,357	104,002	4.33	6 ^hrs 33 ^mins
37	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	445,731	106,147	4.20	6 ^hrs 43 ^mins
38	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	442,621	106,215	4.17	6 ^hrs 46 ^mins
39	P106-090 GP106 [P106-090]	Nvidia	GP106	287,164	91,672	3.13	8 ^hrs 40 ^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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