PROJECT #17333 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: 257,382

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 23 May 2022 15:46:55

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	6,056,730	250,477	24.18	1 ^hrs 60 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,339,026	241,269	22.13	1 ^hrs 5 ^mins
3	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,323,814	225,569	19.17	1 ^hrs 15 ^mins
4	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,274,628	224,171	19.07	1 ^hrs 16 ^mins
5	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	3,815,421	216,015	17.66	1 ^hrs 22 ^mins
6	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,856,668	195,881	14.58	2 ^hrs 39 ^mins
7	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,688,372	192,354	13.98	2 ^hrs 43 ^mins
8	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,680,515	192,119	13.95	2 ^hrs 43 ^mins
9	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,541,236	188,714	13.47	2 ^hrs 47 ^mins
10	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,426,179	184,150	13.18	2 ^hrs 49 ^mins
11	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,324,436	182,395	12.74	2 ^hrs 53 ^mins
12	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,067,952	175,980	11.75	2 ^hrs 3 ^mins
13	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,026,557	173,960	11.65	2 ^hrs 4 ^mins
14	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,698,203	162,948	10.42	2 ^hrs 18 ^mins
15	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,584,488	161,019	9.84	2 ^hrs 26 ^mins
16	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,529,070	159,367	9.59	3 ^hrs 30 ^mins
17	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,349,591	150,120	8.99	3 ^hrs 40 ^mins
18	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,323,450	152,133	8.70	3 ^hrs 46 ^mins
19	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,251,697	148,670	8.42	3 ^hrs 51 ^mins
20	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,204,627	147,370	8.17	3 ^hrs 56 ^mins
21	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,160,804	145,600	7.97	3 ^hrs 1 ^mins
22	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,104,826	142,927	7.73	3 ^hrs 6 ^mins
23	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,039,840	130,654	7.96	3 ^hrs 1 ^mins
24	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	914,110	134,480	6.80	4 ^hrs 32 ^mins
25	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	896,206	131,603	6.81	4 ^hrs 31 ^mins
26	P104-100 GP104 [P104-100]	Nvidia	GP104	894,355	133,594	6.69	4 ^hrs 35 ^mins
27	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	851,523	131,938	6.45	4 ^hrs 43 ^mins
28	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	741,376	124,926	5.93	4 ^hrs 3 ^mins
29	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	573,168	114,025	5.03	5 ^hrs 46 ^mins
30	P106-100 GP106 [P106-100]	Nvidia	GP106	564,678	114,509	4.93	5 ^hrs 52 ^mins
31	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	468,214	106,790	4.38	5 ^hrs 28 ^mins
32	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	443,934	105,534	4.21	6 ^hrs 42 ^mins
33	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	383,333	104,707	3.66	7 ^hrs 33 ^mins
34	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	363,158	87,031	4.17	6 ^hrs 45 ^mins
35	GeForce GTX 1650 Ti Mobile TU117M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU117M	344,376	88,679	3.88	6 ^hrs 11 ^mins
36	P106-090 GP106 [P106-090]	Nvidia	GP106	285,564	91,352	3.13	8 ^hrs 41 ^mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 23 May 2022 15:46:55

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

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