PROJECT #14377 RESEARCH FOR COVID-19
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

CORONAVIRUS PROJECT

These projects are part of Folding@home’s efforts to assist researchers around the world taking up the global fight against COVID-19.  At the time of release, this is the latest news update:  https://foldingathome.org/2020/03/10/covid19-update/

These projects are CPU projects to simulate COVID-19 proteins to learn about their dynamics and function. These supplement high-priority GPU projects of the main protease as well as the COVID-19 receptor binding domains. All can be considered potential drug targets.

Please stay tuned to https://foldingathome.org/news/ for more current updates.

14300 series

  • 14328 - Coronavirus SARS-CoV-2 main protease in complex with an inhibitor N3 (PDBID: 6lu7) 
  • 14329 - Coronavirus SARS-CoV-2 main protease in complex with an inhibitor N3 (PDBID: 6lu7) 
  • 14332 - SARS coronavirus spike receptor-binding domain complexed with its receptor ACE2 (PDB: 2ajf)
  • 14333 - SARS-CoV-2 RBD domain in complex with human neutralizing S230 antibody Fab fragment (PDBs: 6nb8, 2ghv) [http://dx.doi.org/10.1016/j.cell.2018.12.028]
  • 14334 - SARS-CoV-2 RBD domain in complex with human neutralizing S230 antibody Fab fragment (PDBs: 6nb8, 2ghv) [http://dx.doi.org/10.1016/j.cell.2018.12.028]
  • 14335 - SARS-CoV-2 RBD domain in complex with human neutralizing S230 antibody Fab fragment (PDBs: 6nb8, 2ghv) [http://dx.doi.org/10.1016/j.cell.2018.12.028]
  • 14336 -SARS-CoV-2 RBD domain in complex with human ACE2 receptor (PDB: 6vsb, 6acg)
  • 14337 - FEP screening of Coronavirus SARS-CoV-2 main protease in complex with potential inhibitors (100_Ligands)
  • 14338 - FEP screening of Coronavirus SARS-CoV-2 main protease in complex with potential inhibitors  (100_Ligands)
  • 14339 - FEP screening of potential protease inhibitors in solution  (100_Ligands)
  • 14340 - clone of 14332
  • 14341 - clone of 14333
  • 14342 - clone of 14334
  • 14343 - clone of 14335
  • 14344 - clone of 14336
  • 14345 - clone of 14338
  • 14346 - FEP screening of Coronavirus SARS-CoV-2 main protease in complex with potential inhibitors  (7 fragment hits)
  • 14347 - FEP screening of protease inhibitors in solution  (7 fragment hits)
  • 14348 - FEP screening of protease inhibitors in solution  (7 fragment hits)
  • 14349 - FEP screening of protease inhibitors in solution  (72_L 1-100)
  • 14350 - FEP screening of protease inhibitors in solution  (72_L 101-200)
  • 14351 - FEP screening of protease inhibitors in solution  (72_L 201-300)
  • 14352 - FEP screening of protease inhibitors in solution  (72_L 301-400)
  • 14353 - FEP screening of protease inhibitors in solution  (72_L 401-500)
  • 14354 - FEP screening of protease inhibitors in solution  (72_L 501-600)
  • 14355 - FEP screening of protease inhibitors in solution  (72_L 601-700)
  • 14356 - FEP screening of protease inhibitors in solution  (72_L 701-800)
  • 14357 - FEP screening of protease inhibitors in solution  (72_L 801-900)
  • 14358 - FEP screening of protease inhibitors in solution  (72_L 901-1000)
  • 14359 - FEP screening of protease inhibitors in solution  (72_L 1001-1100)
  • 14360 - FEP screening of protease inhibitors in solution  (72_L 1101-1200)
  • 14361 - FEP screening of protease inhibitors in solution  (72_L 1201-1300)

COVID Moonshot designs -- see https://covid.postera.ai/covid 

  • 14363 - FEP screening of protease inhibitors in complex  (MOONSHOT 03-23 1-500 LR)
  • 14364 - FEP screening of protease inhibitors in solution  (MOONSHOT 03-23 1-500 L)
  • 14365 - FEP screening of protease inhibitors in complex  (MOONSHOT 03-26 1-1500 RL)
  • 14366 - FEP screening of protease inhibitors in complex  (MOONSHOT 03-26 1501-3000 RL)
  • 14367 - FEP screening of protease inhibitors in complex  (MOONSHOT 03-26 3001-4500 RL)
  • 14368 - FEP screening of protease inhibitors in complex  (MOONSHOT 03-26 4501-5660 RL)
  • 14369 - FEP screening of protease inhibitors in solution  (MOONSHOT 03-26 1-1500 L)
  • 14370 - FEP screening of protease inhibitors in solution  (MOONSHOT 03-26 1501-3000 L)
  • 14371 - FEP screening of protease inhibitors in solution  (MOONSHOT 03-26 3001-4500 L)
  • 14372 - FEP screening of protease inhibitors in solution  (MOONSHOT 03-26 4501-5660 L)

MLTN series 

  • 14373 - FEP screening of protease inhibitors in complex (MLTN 1-100 RL)
  • 14374 - FEP screening of protease inhibitors in solution (MLTN 1-100 L)

MS0331 series 

  • 14375 - FEP screening of protease inhibitors in complex (MS0331 1-2264 RL)
  • 14376 - FEP screening of protease inhibitors in solution (MS0331 1-2264

MS0406 series 

  • 14377 - FEP screening of protease inhibitors in complex (MS0406 1-428 RL)
  • 14378 - FEP screening of protease inhibitors in solution (MS0406 1-428 L)

MS0406-2 series 

  • 14379 - FEP screening of protease inhibitors in complex (MS0406-2 RL)
  • 14380 - FEP screening of protease inhibitors in solution (MS0406-2 L)

MSBR series 

  • 14381-83 - FEP screening of protease inhibitors in complex (MSBR RL)
  • 14384-86 - FEP screening of protease inhibitors in solution (MSBR L)

FEP method development and testing

  • 14399 - FEP screening of protease inhibitors in complex (MSBR RL)

14600 series - "72" 

  • 14600 - FEP screening of protease inhibitors in complex  (72_RL 1-100)
  • 14601 - FEP screening of protease inhibitors in complex  (72_RL 101-200)
  • 14602 - FEP screening of protease inhibitors in complex  (72_RL 201-300)
  • 14603 - FEP screening of protease inhibitors in complex  (72_RL 301-400)
  • 14604 - FEP screening of protease inhibitors in complex  (72_RL 401-500)
  • 14605 - FEP screening of protease inhibitors in complex  (72_RL 501-600)
  • 14606 - FEP screening of protease inhibitors in complex  (72_RL 601-700)
  • 14607 - FEP screening of protease inhibitors in complex  (72_RL 701-800)
  • 14608 - FEP screening of protease inhibitors in complex  (72_RL 801-900)
  • 14609 - FEP screening of protease inhibitors in complex  (72_RL 901-1000)
  • 14610 - FEP screening of protease inhibitors in complex  (72_RL 1001-1100)
  • 14611 - FEP screening of protease inhibitors in complex  (72_RL 1101-1200)
  • 14612 - FEP screening of protease inhibitors in complex  (72_RL 1201-1300)

14600 series - "AGG" 

  • 14613 through 14628 - FEP screening of protease inhibitors in complex  (AGG_RL)
  • 14630 through 14643 - FEP screening of protease inhibitors in complex  (AGG_RL)

14600 series - "387" 

  • 14645 through 14656 - FEP screening of protease inhibitors in complex (387_RL)
  • 14660 through 14671 - FEP screening of protease inhibitors in solution (387_L)

Fragment HITS from DIAMOND

  • 14676 - FEP screening of 20 fragment hits from DIAMOND UK in solution

PROJECT INFO

Manager(s): Prof. Vincent Voelz

Institution: Temple University

PROJECT WORK UNIT SUMMARY

Atoms: 55,560

Core: GRO_A7

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Saturday, 17 April 2021 20:34:58

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
Average

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Saturday, 17 April 2021 20:34:58

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 RYZEN 9 3950X 16-CORE 32 13,600 435,200 AMD
2 XEON CPU E5-2686 V4 @ 2.30GHZ 36 7,304 262,944 Intel
3 RYZEN 9 3900X 12-CORE 24 9,960 239,040 AMD
4 RYZEN 9 3900XT 12-CORE 24 8,199 196,776 AMD
5 RYZEN 7 3700X 8-CORE 16 10,818 173,088 AMD
6 CORE I9-10900X CPU @ 3.70GHZ 20 8,505 170,100 Intel
7 RYZEN 7 3800X 8-CORE 16 9,757 156,112 AMD
8 CORE I9-7940X CPU @ 3.10GHZ 28 4,370 122,360 Intel
9 RYZEN THREADRIPPER 1920X 12-CORE 24 4,626 111,024 AMD
10 RYZEN 5 3600 6-CORE 12 8,822 105,864 AMD
11 CORE I9-9880H CPU @ 2.30GHZ 16 5,237 83,792 Intel
12 XEON CPU E5-2660 0 @ 2.20GHZ 32 2,615 83,680 Intel
13 CORE I9-9900K CPU @ 3.60GHZ 16 5,105 81,680 Intel
14 RYZEN 5 2600X SIX-CORE 12 6,153 73,836 AMD
15 RYZEN 7 2700X EIGHT-CORE 16 4,454 71,264 AMD
16 CORE I5-4570 CPU @ 3.20GHZ 4 6,894 27,576 Intel
17 CORE I5-8400 CPU @ 2.80GHZ 6 1,640 9,840 Intel
18 CORE I3-3220 CPU @ 3.30GHZ 4 969 3,876 Intel