PROJECT #17314 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.

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: 58,816

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Wednesday, 28 July 2021 15:34:03

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
Average
1 GeForce GTX 1070 Mobile
GP104M [GeForce GTX 1070 Mobile]
Nvidia GP104M 961,530 50,037 19.22 1 hrs 15 mins
2 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 674,387 43,957 15.34 2 hrs 34 mins
3 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 581,043 42,081 13.81 2 hrs 44 mins
4 GeForce GTX 780
GK110 [GeForce GTX 780] 3977
Nvidia GK110 409,497 37,669 10.87 2 hrs 12 mins
5 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 306,783 34,195 8.97 3 hrs 41 mins
6 GeForce GTX 680
GK104 [GeForce GTX 680] 3250
Nvidia GK104 244,589 31,760 7.70 3 hrs 7 mins
7 Quadro M2200
GM206 [Quadro M2200]
Nvidia GM206 234,082 31,334 7.47 3 hrs 13 mins
8 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 219,572 29,933 7.34 3 hrs 16 mins
9 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 153,060 27,045 5.66 4 hrs 14 mins
10 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 146,663 26,741 5.48 4 hrs 23 mins
11 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 133,950 25,937 5.16 5 hrs 39 mins
12 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 132,616 25,844 5.13 5 hrs 41 mins
13 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 108,547 24,042 4.51 5 hrs 19 mins
14 GeForce GTX 760
GK104 [GeForce GTX 760] 2258
Nvidia GK104 106,985 23,851 4.49 5 hrs 21 mins
15 GeForce GTX 750
GM107 [GeForce GTX 750] 1111
Nvidia GM107 100,596 23,637 4.26 6 hrs 38 mins
16 Quadro K4200
GK104 [Quadro K4200]
Nvidia GK104 97,271 23,534 4.13 6 hrs 48 mins
17 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 91,302 22,807 4.00 6 hrs 60 mins
18 Quadro K620
GM107GL [Quadro K620]
Nvidia GM107GL 59,096 19,727 3.00 8 hrs 1 mins
19 GeForce GTX 560 Ti
GF114 [GeForce GTX 560 Ti]
Nvidia GF114 44,706 18,041 2.48 10 hrs 41 mins
20 GeForce 920M
GK208 [GeForce 920M]
Nvidia GK208 31,559 16,075 1.96 12 hrs 13 mins
21 GeForce GTX 460 v2
GF114 [GeForce GTX 460 v2] 1045.6
Nvidia GF114 30,529 15,406 1.98 12 hrs 7 mins
22 GeForce GTX 550 Ti
GF116 [GeForce GTX 550 Ti] 691
Nvidia GF116 20,382 12,974 1.57 15 hrs 17 mins
23 GeForce GT 710
GK208B [GeForce GT 710] 366
Nvidia GK208B 11,290 10,426 1.08 22 hrs 10 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Wednesday, 28 July 2021 15:34:03

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