PROJECT #17329 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: 312,033

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	7,156,186	365,075	19.60	1 ^hrs 13 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,834,477	342,584	17.03	1 ^hrs 25 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,895,853	324,800	15.07	2 ^hrs 36 ^mins
4	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	4,687,196	315,327	14.86	2 ^hrs 37 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	4,617,909	318,559	14.50	2 ^hrs 39 ^mins
6	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	4,198,476	307,996	13.63	2 ^hrs 46 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,302,673	283,279	11.66	2 ^hrs 4 ^mins
8	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	3,095,445	277,761	11.14	2 ^hrs 9 ^mins
9	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,967,394	275,365	10.78	2 ^hrs 14 ^mins
10	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,911,774	274,217	10.62	2 ^hrs 16 ^mins
11	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,820,490	272,109	10.37	2 ^hrs 19 ^mins
12	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,710,765	267,593	10.13	2 ^hrs 22 ^mins
13	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,669,019	265,113	10.07	2 ^hrs 23 ^mins
14	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,308,925	252,535	9.14	3 ^hrs 37 ^mins
15	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,278,413	249,538	9.13	3 ^hrs 38 ^mins
16	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,843,752	235,142	7.84	3 ^hrs 4 ^mins
17	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,793,095	234,682	7.64	3 ^hrs 8 ^mins
18	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,754,368	229,087	7.66	3 ^hrs 8 ^mins
19	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,748,098	230,171	7.59	3 ^hrs 10 ^mins
20	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,716,215	231,439	7.42	3 ^hrs 14 ^mins
21	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile] 4608	Nvidia	TU106M	1,522,936	221,175	6.89	3 ^hrs 29 ^mins
22	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,375,589	213,410	6.45	4 ^hrs 43 ^mins
23	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,368,858	213,388	6.41	4 ^hrs 44 ^mins
24	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,291,530	208,965	6.18	4 ^hrs 53 ^mins
25	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,283,895	208,549	6.16	4 ^hrs 54 ^mins
26	GeForce RTX 2060 Mobile / Max-Q TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550	Nvidia	TU106M	1,221,349	205,618	5.94	4 ^hrs 2 ^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	1,174,032	200,529	5.85	4 ^hrs 6 ^mins
28	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,146,529	191,562	5.99	4 ^hrs 1 ^mins
29	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,114,516	193,629	5.76	4 ^hrs 10 ^mins
30	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,004,274	192,039	5.23	5 ^hrs 35 ^mins
31	P104-100 GP104 [P104-100]	Nvidia	GP104	970,640	190,304	5.10	5 ^hrs 42 ^mins
32	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	941,490	188,490	4.99	5 ^hrs 48 ^mins
33	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	826,259	180,240	4.58	5 ^hrs 14 ^mins
34	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	680,752	168,612	4.04	6 ^hrs 57 ^mins
35	P106-100 GP106 [P106-100]	Nvidia	GP106	614,750	163,430	3.76	6 ^hrs 23 ^mins
36	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	586,636	158,885	3.69	7 ^hrs 30 ^mins
37	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	513,270	153,568	3.34	7 ^hrs 11 ^mins
38	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	469,243	149,428	3.14	8 ^hrs 39 ^mins
39	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	451,505	146,929	3.07	8 ^hrs 49 ^mins
40	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	449,696	137,454	3.27	7 ^hrs 20 ^mins
41	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	439,235	110,455	3.98	6 ^hrs 2 ^mins
42	P106-090 GP106 [P106-090]	Nvidia	GP106	316,288	131,281	2.41	10 ^hrs 58 ^mins
43	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	236,607	113,877	2.08	12 ^hrs 33 ^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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