PROJECT #17342 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)

17336-40 replace 17330, 32-35 (fix glycan stereoisomer)

17341-3 are repeats of 17336, 17337, and 17339 (RUN8), where each project has 5 RUNs starting from different equilibrated structures

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: 257,388

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Saturday, 08 May 2021 01:41:39

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 6,229,230 248,813 25.04 1 hrs 58 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,157,553 235,810 21.87 1 hrs 6 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,233,091 221,521 19.11 1 hrs 15 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,855,832 211,829 18.20 1 hrs 19 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,674,192 198,699 18.49 1 hrs 18 mins
6 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,870,951 193,991 14.80 2 hrs 37 mins
7 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,655,305 189,375 14.02 2 hrs 43 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,591,147 188,119 13.77 2 hrs 45 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,579,895 187,913 13.73 2 hrs 45 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,524,676 186,696 13.52 2 hrs 46 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,471,577 184,353 13.41 2 hrs 47 mins
12 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,288,910 180,873 12.65 2 hrs 54 mins
13 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,165,127 177,317 12.21 2 hrs 58 mins
14 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,025,309 171,527 11.81 2 hrs 2 mins
15 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,680,647 162,620 10.33 2 hrs 19 mins
16 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,564,308 157,538 9.93 2 hrs 25 mins
17 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,442,248 149,909 9.62 2 hrs 30 mins
18 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,286,151 133,070 9.67 2 hrs 29 mins
19 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,227,087 147,079 8.34 3 hrs 53 mins
20 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,203,183 145,349 8.28 3 hrs 54 mins
21 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,180,201 143,374 8.23 3 hrs 55 mins
22 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,176,911 144,518 8.14 3 hrs 57 mins
23 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,160,065 141,657 8.19 3 hrs 56 mins
24 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,156,686 144,062 8.03 3 hrs 59 mins
25 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,077,281 140,855 7.65 3 hrs 8 mins
26 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,067,587 140,123 7.62 3 hrs 9 mins
27 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,028,093 138,411 7.43 3 hrs 14 mins
28 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 886,110 131,971 6.71 4 hrs 34 mins
29 P104-100
GP104 [P104-100]
Nvidia GP104 872,577 131,379 6.64 4 hrs 37 mins
30 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 863,592 131,231 6.58 4 hrs 39 mins
31 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 742,232 124,119 5.98 4 hrs 1 mins
32 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 679,001 112,643 6.03 4 hrs 59 mins
33 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 667,770 119,977 5.57 4 hrs 19 mins
34 P106-100
GP106 [P106-100]
Nvidia GP106 562,720 113,453 4.96 5 hrs 50 mins
35 GeForce GTX 1650
TU117 [GeForce GTX 1650] 3091
Nvidia TU117 518,547 109,693 4.73 5 hrs 5 mins
36 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 433,833 104,662 4.15 6 hrs 47 mins
37 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 404,203 101,394 3.99 6 hrs 1 mins
38 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 362,440 90,587 4.00 6 hrs 60 mins
39 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 286,428 90,761 3.16 8 hrs 36 mins
40 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 236,967 84,954 2.79 9 hrs 36 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Saturday, 08 May 2021 01:41:39

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