PROJECT #17313 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: 39,868

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 19 April 2021 05:26:21

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 810,739 30,761 26.36 1 hrs 55 mins
2 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 609,873 27,588 22.11 1 hrs 5 mins
3 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 527,669 26,619 19.82 1 hrs 13 mins
4 GeForce GTX 780
GK110 [GeForce GTX 780] 3977
Nvidia GK110 303,961 19,929 15.25 2 hrs 34 mins
5 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 287,252 21,748 13.21 2 hrs 49 mins
6 GeForce GTX 1050 Mobile
GP107M [GeForce GTX 1050 Mobile]
Nvidia GP107M 259,810 21,049 12.34 2 hrs 57 mins
7 GeForce GTX 680
GK104 [GeForce GTX 680] 3250
Nvidia GK104 226,637 20,146 11.25 2 hrs 8 mins
8 Quadro M2200
GM206 [Quadro M2200]
Nvidia GM206 224,981 20,141 11.17 2 hrs 9 mins
9 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 201,769 18,930 10.66 2 hrs 15 mins
10 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 140,701 17,127 8.22 3 hrs 55 mins
11 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 136,132 16,913 8.05 3 hrs 59 mins
12 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 122,185 16,340 7.48 3 hrs 13 mins
13 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 122,169 16,357 7.47 3 hrs 13 mins
14 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 101,498 15,252 6.65 4 hrs 36 mins
15 GeForce GTX 750
GM107 [GeForce GTX 750] 1111
Nvidia GM107 95,572 15,135 6.31 4 hrs 48 mins
16 GeForce GTX 760
GK104 [GeForce GTX 760] 2258
Nvidia GK104 88,361 14,726 6.00 4 hrs 60 mins
17 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 85,165 14,483 5.88 4 hrs 5 mins
18 Quadro K620
GM107GL [Quadro K620]
Nvidia GM107GL 56,453 12,628 4.47 5 hrs 22 mins
19 GeForce GTX 560 Ti
GF114 [GeForce GTX 560 Ti]
Nvidia GF114 41,288 11,435 3.61 7 hrs 39 mins
20 GeForce GTX 460 v2
GF114 [GeForce GTX 460 v2] 1045.6
Nvidia GF114 27,382 9,653 2.84 8 hrs 28 mins
21 GeForce GT 710
GK208B [GeForce GT 710] 366
Nvidia GK208B 12,200 7,617 1.60 15 hrs 59 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 19 April 2021 05:26:21

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