Going after the mysterious SARS-COV-2 Envelope protein
Ion channels act as doors for cells: they open and close to let in and out the particles that carry electrical charge, the ions. Ion channels are therefore at the…
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NEW FOLDING@HOME SOFTWARE WITH THE OPTION TO PRIORITIZE COVID-19 PROJECTS
In response to popular demand, we have created an update to the Folding@home software that allows you to prioritize COVID-19 projects. We encourage you to upgrade as the new software…
Read moreNEW SIMULATIONS TO SEARCH FOR COVID-19 TREATMENT VIA REPURPOSING EXISTING NTP ANALOG DRUGS THAT TARGET VIRAL RNA REPLICATION
Coronavirus (CoV) has a capsid that envelops the single-stranded RNA genome. Three structural proteins are shown to be associated with the capsid: membrane, envelope, and the spike protein. Chemical compounds…
Read moreCAPTURING THE COVID-19 DEMOGORGON (AKA SPIKE) IN ACTION
The spike of the SARS-CoV-2 virus (shown below) is one particularly appealing target for designing therapeutics to combat the COVID-19 disease. It is actually comprised of three identical proteins arranged…
Read moreNEW COVID-19 SMALL MOLECULE SCREENING SIMULATIONS ARE RUNNING ON FULL FOLDING@HOME!
We are excited to announce a new batch of small molecule screening simulations are now up and running on Folding@home! These simulations will help prioritize which molecules will be synthesized and assayed…
Read moreNews articles published in March
Our recent focus on Covid19, Coronavirus research together with outreach from our community and partners like: Nvidia, PCMR, Github, Razer, Intel, Ubisoft and more. Has led to some interest from…
Read moreCoronavirus – What we’re doing and how you can help in simple terms
TL;DR: We’re simulating the dynamics of COVID-19 proteins to hunt for new therapeutic opportunities. Scroll to the bottom of the page to see a list of ways you can help.…
Read moreFolding@home update on SARS-CoV-2 (10 Mar 2020)
This is an update on Folding@home’s efforts to assist researchers around the world taking up the global fight against COVID-19. After initial quality control and limited testing phases, Folding@home team…
Read moreInvestigating Cryptic Binding Sites by Molecular Dynamics Simulations.
ConspectusThis Account highlights recent advances and discusses major challenges in investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding sites are not visible in protein targets crystallized without a ligand and only become visible crystallographically upon binding events. These sites have been shown to be druggable and might provide a rare opportunity to target difficult proteins. However, due to their hidden nature, they are difficult to find thro…
Read moreMicrocanonical coarse-graining of the kinetic Ising model.
We propose a scheme for coarse-graining the dynamics of the 2-D kinetic Ising model onto the microcanonical ensemble. At subcritical temperatures, 2-D and higher-dimensional Ising lattices possess two basins of attraction separated by a free energy barrier. Projecting onto the microcanonical ensemble has the advantage that the dependence of the crossing rate constant on environmental conditions can be obtained from a single Monte Carlo trajectory. Using various numerical methods, we com…
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