PROJECT #14379 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 Thursday, 28 January 2021 02:34:30

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 Thursday, 28 January 2021 02:34:30

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 RYZEN THREADRIPPER 3970X 32-CORE 64 13,255 848,320 AMD
2 RYZEN THREADRIPPER 3960X 24-CORE 48 12,980 623,040 AMD
3 RYZEN 9 3950X 16-CORE 32 11,091 354,912 AMD
4 XEON CPU E5-2686 V4 @ 2.30GHZ 36 7,082 254,952 Intel
5 RYZEN 9 3900X 12-CORE 24 9,638 231,312 AMD
6 RYZEN 9 3900XT 12-CORE 24 8,488 203,712 AMD
7 CORE I9-10980XE CPU @ 3.00GHZ 36 5,360 192,960 Intel
8 CORE I9-10900X CPU @ 3.70GHZ 20 8,086 161,720 Intel
9 RYZEN 7 3700X 8-CORE 16 8,005 128,080 AMD
10 CORE I9-9900K CPU @ 3.60GHZ 16 7,882 126,112 Intel
11 CORE I9-7940X CPU @ 3.10GHZ 28 4,239 118,692 Intel
12 RYZEN 7 3800X 8-CORE 16 6,685 106,960 AMD
13 RYZEN 5 3600 6-CORE 12 8,745 104,940 AMD
14 CORE I9-7920X CPU @ 2.90GHZ 24 4,143 99,432 Intel
15 CORE I7-8700K CPU @ 3.70GHZ 12 8,079 96,948 Intel
16 CORE I7-9700K CPU @ 3.60GHZ 8 12,016 96,128 Intel
17 RYZEN 5 3600X 6-CORE 12 7,669 92,028 AMD
18 CORE I7-9700 CPU @ 3.00GHZ 8 11,051 88,408 Intel
19 XEON CPU E5-2660 0 @ 2.20GHZ 32 2,546 81,472 Intel
20 RYZEN 5 2600X SIX-CORE 12 5,634 67,608 AMD
21 CORE I5-8400 CPU @ 2.80GHZ 6 9,426 56,556 Intel
22 CORE I9-9880H CPU @ 2.30GHZ 16 3,525 56,400 Intel
23 RYZEN 5 2600 SIX-CORE 12 4,689 56,268 AMD
24 XEON CPU E5-2690 V2 @ 3.00GHZ 20 2,761 55,220 Intel
25 CORE I7-6700K CPU @ 4.00GHZ 8 6,045 48,360 Intel
26 RYZEN 7 2700X EIGHT-CORE 16 2,918 46,688 AMD
27 XEON CPU E5-2620 V2 @ 2.10GHZ 24 1,621 38,904 Intel
28 CORE I7-8705G CPU @ 3.10GHZ 8 3,762 30,096 Intel
29 PHENOM II X6 1090T 6 3,188 19,128 AMD
30 CORE I5-8265U CPU @ 1.60GHZ 8 2,174 17,392 Intel
31 CORE I5-2500K CPU @ 3.30GHZ 4 4,214 16,856 Intel
32 CORE I5-4200U CPU @ 1.60GHZ 4 1,576 6,304 Intel
33 CORE I3-6006U CPU @ 2.00GHZ 4 1,508 6,032 Intel
34 CORE2 DUO CPU E6750 @ 2.66GHZ 2 1,475 2,950 Intel
 

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