PROJECT #17330 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: 257,386

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 5,878,955 247,653 23.74 1 hrs 1 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,486,995 244,083 22.48 1 hrs 4 mins
3 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,465,614 228,598 19.53 1 hrs 14 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,363,901 226,040 19.31 1 hrs 15 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,078,239 221,771 18.39 1 hrs 18 mins
6 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,797,702 213,043 17.83 1 hrs 21 mins
7 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,895,549 197,587 14.65 2 hrs 38 mins
8 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,818,442 196,269 14.36 2 hrs 40 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,646,894 191,339 13.83 2 hrs 44 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,609,492 190,685 13.68 2 hrs 45 mins
11 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,590,588 190,848 13.57 2 hrs 46 mins
12 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,443,779 186,969 13.07 2 hrs 50 mins
13 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,073,237 175,793 11.79 2 hrs 2 mins
14 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,976,114 174,329 11.34 2 hrs 7 mins
15 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 1,848,570 171,130 10.80 2 hrs 13 mins
16 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,743,284 165,467 10.54 2 hrs 17 mins
17 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,583,069 161,638 9.79 2 hrs 27 mins
18 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,578,332 161,558 9.77 2 hrs 27 mins
19 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 1,472,064 149,037 9.88 2 hrs 26 mins
20 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,442,942 146,374 9.86 2 hrs 26 mins
21 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,345,321 151,932 8.85 3 hrs 43 mins
22 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,242,367 146,983 8.45 3 hrs 50 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,200,475 148,579 8.08 3 hrs 58 mins
24 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,118,707 139,878 8.00 3 hrs 0 mins
25 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,102,209 140,246 7.86 3 hrs 3 mins
26 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,087,391 143,276 7.59 3 hrs 10 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 1,086,938 141,988 7.66 3 hrs 8 mins
28 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,082,037 143,323 7.55 3 hrs 11 mins
29 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 918,225 135,236 6.79 4 hrs 32 mins
30 P104-100
GP104 [P104-100]
Nvidia GP104 892,556 134,214 6.65 4 hrs 37 mins
31 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 753,479 126,776 5.94 4 hrs 2 mins
32 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 624,444 117,806 5.30 5 hrs 32 mins
33 P106-100
GP106 [P106-100]
Nvidia GP106 572,259 115,640 4.95 5 hrs 51 mins
34 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 550,162 114,445 4.81 5 hrs 60 mins
35 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 451,529 107,423 4.20 6 hrs 43 mins
36 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 450,357 104,002 4.33 6 hrs 33 mins
37 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 445,731 106,147 4.20 6 hrs 43 mins
38 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 442,621 106,215 4.17 6 hrs 46 mins
39 P106-090
GP106 [P106-090]
Nvidia GP106 287,164 91,672 3.13 8 hrs 40 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