New COVID CPU (GRO_A7) projects 14337 and 14339 to FAH
Posted: Sat Mar 28, 2020 3:39 am
We are releasing new COVID CPU (GRO_A7) projects 14337 and 14339 to FAH!
These project are designed to screen potential inhibitors of the Sars-CoV-2 main protease MPro, in collaboration with the scientific team at DiamondMX
14337 - FEP screening of potential protease inhibitors in complex with MPro (100_Ligands)
Project descriptions here: https://apps.foldingathome.org/project.py?p=14337
14339 - FEP screening of potential protease inhibitors in solution (100_Ligands)
Project descriptions here: https://apps.foldingathome.org/project.py?p=14339
NOTE: While the 14337 series have drug candidates docked to the COVID protease, the 14339 projects are drug candidates in a small box of solvent, calculations which are needed to estimate the free energy of ligand binding. Unfortunately, since the FAH Viewer only visualizes proteins, the 14339 simulations are not very exciting to LOOK at, but rest assured the calculations are important and exciting! Also, there is a limit of nCPUs <= 12 since the box of solvent is pretty small.
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 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.
These project are designed to screen potential inhibitors of the Sars-CoV-2 main protease MPro, in collaboration with the scientific team at DiamondMX
14337 - FEP screening of potential protease inhibitors in complex with MPro (100_Ligands)
Project descriptions here: https://apps.foldingathome.org/project.py?p=14337
Code: Select all
<stats_credit v="865"/>
<timeout v="2.0"/>
<deadline v="5.0"/>
Project descriptions here: https://apps.foldingathome.org/project.py?p=14339
Code: Select all
<stats_credit v="549"/>
<timeout v="2.0"/>
<deadline v="4.8"/>
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 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.