RESEARCH: COVID-19
FOLDING PROJECT #14377 PROFILE

Folding@home is using computer power to study proteins from the coronavirus. This helps researchers understand how the virus works and find potential drugs to fight it. You can help by running these projects on your computer.

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)

• 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)

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

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

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

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

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

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

• 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)

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

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

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

Coronavirus

A type of virus that causes respiratory illness.

Coronaviruses are a large family of viruses that can cause illnesses in animals or humans. Some coronaviruses, like SARS-CoV-2, can lead to serious diseases such as COVID-19. These viruses spread through respiratory droplets from infected people and can be prevented through vaccination, hygiene practices, and social distancing.

SARS-CoV-2

Severe acute respiratory syndrome coronavirus 2

SARS-CoV-2 is the virus that causes COVID-19. It's a type of coronavirus first identified in Wuhan, China, in December 2019. This virus spreads easily from person to person through respiratory droplets and can cause severe respiratory illness.

Main Protease

An enzyme essential for viral replication.

Main protease is a vital enzyme found in many viruses, including SARS-CoV-2. This enzyme helps the virus to replicate by cutting up proteins needed for its survival and spread within the body. Researchers are investigating ways to block main protease activity as a potential treatment for COVID-19.

PDB

Protein Data Bank

The Protein Data Bank (PDB) is a global repository of 3D structural data of biological macromolecules, primarily proteins and nucleic acids. This information is crucial for understanding protein function, designing drugs, and advancing research in fields like medicine and biotechnology.

ACE2

Angiotensin-converting enzyme 2

ACE2 is a protein found on the surface of many cells in the body, including those lining the respiratory tract. SARS-CoV-2 uses ACE2 as a receptor to enter and infect cells. Understanding the interaction between the virus and ACE2 is essential for developing treatments and vaccines against COVID-19.

Antibody

A protein produced by the immune system to fight infection.

Antibodies are specialized proteins that recognize and bind to specific antigens, such as viruses or bacteria. They play a crucial role in the body's immune response by neutralizing pathogens, marking them for destruction, and activating other immune cells. Antibodies are also used in diagnostic tests and therapeutic treatments.

FEP

Free energy perturbation

Free energy perturbation (FEP) is a computational technique used to estimate the binding affinity between a molecule and its target. This method is widely used in drug discovery to screen for potential inhibitors of proteins involved in disease.

Inhibitors

Substances that block the activity of enzymes or other biological molecules.

Inhibitors are substances that can interfere with the function of enzymes or other proteins. They are essential tools in drug discovery and development, as they can be used to target specific disease-causing pathways.

Clones

Genetically identical copies of a molecule or organism.

Cloning involves creating genetically identical copies of DNA, cells, or organisms. It is a powerful technique used in research and biotechnology to produce large quantities of specific molecules, study gene function, and develop therapeutic treatments.