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