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 Friday, 03 December 2021 04:36:09

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 Friday, 03 December 2021 04:36:09

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