PROJECT #17344 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: 312,381

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 25 July 2021 18:22:25

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 6,735,253 347,107 19.40 1 hrs 14 mins
2 GeForce RTX 3080 10GB / 20GB
GA102 [GeForce RTX 3080 10GB / 20GB]
Nvidia GA102 5,439,523 325,826 16.69 1 hrs 26 mins
3 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 5,033,945 318,025 15.83 2 hrs 31 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,400,081 303,848 14.48 2 hrs 39 mins
5 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 4,361,199 302,954 14.40 2 hrs 40 mins
6 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,947,346 288,219 13.70 2 hrs 45 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,881,155 290,955 13.34 2 hrs 48 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,236,070 274,271 11.80 2 hrs 2 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,762,754 260,110 10.62 2 hrs 16 mins
10 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,702,829 258,407 10.46 2 hrs 18 mins
11 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,647,088 255,072 10.38 2 hrs 19 mins
12 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,646,287 255,553 10.36 2 hrs 19 mins
13 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,646,185 256,178 10.33 2 hrs 19 mins
14 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,440,184 248,702 9.81 2 hrs 27 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,294,984 244,876 9.37 3 hrs 34 mins
16 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,170,744 237,348 9.15 3 hrs 37 mins
17 GeForce RTX 3060 Laptop GPU
GA106M [GeForce RTX 3060 Laptop GPU]
Nvidia GA106M 2,146,493 239,213 8.97 3 hrs 40 mins
18 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,949,642 226,682 8.60 3 hrs 47 mins
19 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,841,067 226,344 8.13 3 hrs 57 mins
20 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,756,547 222,063 7.91 3 hrs 2 mins
21 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,703,224 219,465 7.76 3 hrs 6 mins
22 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,664,917 219,610 7.58 3 hrs 10 mins
23 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,399,565 204,426 6.85 4 hrs 30 mins
24 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,330,392 204,560 6.50 4 hrs 41 mins
25 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,290,565 202,414 6.38 4 hrs 46 mins
26 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,236,599 201,469 6.14 4 hrs 55 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 1,203,120 196,475 6.12 4 hrs 55 mins
28 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,191,963 194,197 6.14 4 hrs 55 mins
29 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,163,831 195,531 5.95 4 hrs 2 mins
30 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,142,543 179,930 6.35 4 hrs 47 mins
31 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,127,470 192,098 5.87 4 hrs 5 mins
32 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 1,056,885 189,359 5.58 4 hrs 18 mins
33 GeForce GTX 1660 Mobile
TU116M [GeForce GTX 1660 Mobile]
Nvidia TU116M 1,021,818 186,003 5.49 4 hrs 22 mins
34 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 934,738 181,757 5.14 5 hrs 40 mins
35 P104-100
GP104 [P104-100]
Nvidia GP104 921,606 180,987 5.09 5 hrs 43 mins
36 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 916,572 181,054 5.06 5 hrs 44 mins
37 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 756,273 169,392 4.46 5 hrs 23 mins
38 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 684,052 163,782 4.18 6 hrs 45 mins
39 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 619,146 158,851 3.90 6 hrs 9 mins
40 GeForce GTX 1650 Ti Mobile
TU116M [GeForce GTX 1650 Ti Mobile]
Nvidia TU116M 592,588 156,377 3.79 6 hrs 20 mins
41 P106-100
GP106 [P106-100]
Nvidia GP106 590,384 156,036 3.78 6 hrs 21 mins
42 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 449,237 142,415 3.15 8 hrs 37 mins
43 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 443,384 137,140 3.23 7 hrs 25 mins
44 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 359,721 130,592 2.75 9 hrs 43 mins
45 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 295,798 123,948 2.39 10 hrs 3 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 25 July 2021 18:22:25

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