PROJECT #17332 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: 257,388

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 5,902,681 243,864 24.20 1 hrs 59 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,389,188 240,217 22.43 1 hrs 4 mins
3 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,153,868 219,531 18.92 1 hrs 16 mins
4 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,078,386 219,844 18.55 1 hrs 18 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,756,279 213,289 17.61 1 hrs 22 mins
6 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,872,931 194,595 14.76 2 hrs 38 mins
7 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,650,171 189,718 13.97 2 hrs 43 mins
8 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,609,824 188,779 13.82 2 hrs 44 mins
9 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,524,538 186,765 13.52 2 hrs 47 mins
10 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,443,956 184,093 13.28 2 hrs 48 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,405,247 183,498 13.11 2 hrs 50 mins
12 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,111,199 173,463 12.17 2 hrs 58 mins
13 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,030,045 172,380 11.78 2 hrs 2 mins
14 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,913,612 170,488 11.22 2 hrs 8 mins
15 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 1,733,692 165,195 10.49 2 hrs 17 mins
16 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,695,727 160,076 10.59 2 hrs 16 mins
17 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,550,447 158,662 9.77 2 hrs 27 mins
18 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,538,851 156,540 9.83 2 hrs 26 mins
19 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,254,585 147,303 8.52 3 hrs 49 mins
20 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,242,898 147,598 8.42 3 hrs 51 mins
21 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,147,185 141,189 8.13 3 hrs 57 mins
22 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,102,487 140,838 7.83 3 hrs 4 mins
23 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,086,969 141,047 7.71 3 hrs 7 mins
24 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,078,962 140,911 7.66 3 hrs 8 mins
25 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,068,430 140,555 7.60 3 hrs 9 mins
26 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 902,004 132,649 6.80 4 hrs 32 mins
27 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 878,496 108,912 8.07 3 hrs 59 mins
28 P104-100
GP104 [P104-100]
Nvidia GP104 877,958 131,559 6.67 4 hrs 36 mins
29 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 666,914 116,514 5.72 4 hrs 12 mins
30 P106-100
GP106 [P106-100]
Nvidia GP106 558,946 113,240 4.94 5 hrs 52 mins
31 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 520,651 109,674 4.75 5 hrs 3 mins
32 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 425,089 103,337 4.11 6 hrs 50 mins
33 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 423,797 103,425 4.10 6 hrs 51 mins
34 P106-090
GP106 [P106-090]
Nvidia GP106 287,513 90,861 3.16 8 hrs 35 mins
35 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 269,788 88,680 3.04 8 hrs 53 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