PROJECT #17347 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: 241,486

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Thursday, 13 May 2021 14:03:57

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 6,312,316 237,430 26.59 1 hrs 54 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,345,192 226,877 23.56 1 hrs 1 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,277,976 210,758 20.30 1 hrs 11 mins
4 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 4,233,579 210,457 20.12 1 hrs 12 mins
5 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,905,315 184,759 15.72 2 hrs 32 mins
6 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,681,177 180,156 14.88 2 hrs 37 mins
7 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,636,307 179,414 14.69 2 hrs 38 mins
8 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,625,354 179,210 14.65 2 hrs 38 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,532,178 176,851 14.32 2 hrs 41 mins
10 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,337,808 165,547 14.12 2 hrs 42 mins
11 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,312,433 171,845 13.46 2 hrs 47 mins
12 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,127,925 165,819 12.83 2 hrs 52 mins
13 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,698,938 159,822 10.63 2 hrs 15 mins
14 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,694,800 154,581 10.96 2 hrs 11 mins
15 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,681,989 154,656 10.88 2 hrs 12 mins
16 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,626,034 152,444 10.67 2 hrs 15 mins
17 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,364,523 140,716 9.70 2 hrs 28 mins
18 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,253,298 140,706 8.91 3 hrs 42 mins
19 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,243,095 139,921 8.88 3 hrs 42 mins
20 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,060,008 132,547 8.00 3 hrs 0 mins
21 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,055,012 122,691 8.60 3 hrs 47 mins
22 P104-100
GP104 [P104-100]
Nvidia GP104 884,769 125,028 7.08 3 hrs 23 mins
23 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 880,868 121,589 7.24 3 hrs 19 mins
24 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 877,480 124,649 7.04 3 hrs 25 mins
25 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 743,401 117,416 6.33 4 hrs 47 mins
26 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 681,613 114,774 5.94 4 hrs 2 mins
27 P106-100
GP106 [P106-100]
Nvidia GP106 570,688 107,801 5.29 5 hrs 32 mins
28 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 496,429 96,528 5.14 5 hrs 40 mins
29 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 416,550 97,224 4.28 6 hrs 36 mins
30 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 402,578 96,111 4.19 6 hrs 44 mins
31 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 293,011 86,342 3.39 7 hrs 4 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Thursday, 13 May 2021 14:03:57

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