An allosteric glue
There has been growing interest in developing drugs that bind two or more proteins to “glue” them together. Tacrolimus (aka FK506) is a famous example.  Tacrolimus is an immune-suppressant that…
Read moreCategory: Papers
Predicting drugs’ lipophilicity with Folding@home
Computational chemistry and machine learning continue to play an increasing role in drug discovery. One advance has been the increased accuracy with which we can predict the affinity of…
Read moreImproving protein design on Folding@home
The protein design field has been making great strides with the advent of new machine learning tools trained on large databases of protein structures and sequences. While designs coming from…
Read moreTackling Condensates
In recent years, scientists have identified a new type of compartment in cells, often called a condensate. These condensates form when weakly interacting proteins and RNA molecules segregate themselves from…
Read moreConnecting with single molecule experiments
Our new work shows how to predict the results of single molecule experiments from large simulations, like those performed on Folding@home. Showing that simulations are consistent with experiments is important…
Read moreHow does ApoE cause Alzheimer’s disease?
A number of active projects on Folding@home right now aim to understand how different forms of the protein apolipoprotein E (ApoE) determine one’s risk of developing Alzheimer’s disease. Alzheimer’s disease…
Read moreUnraveling the Mystery of Drug Specificity: The Case of Blebbistatin
When it comes to designing novel drugs, achieving specificity is a major challenge. An effective drug must bind tightly to its target protein while avoiding unwanted side effects that can…
Read moreUnraveling the Secrets of G Protein Activation: A Molecular Odyssey
G proteins are essential molecular players in the intricate symphony of cellular signaling. From our vision to our sense of smell, neurotransmission to cell growth, G proteins are at the…
Read moreUnprotected peptide macrocyclization and stapling via a fluorine-thiol displacement reaction
Over 1.8 milliseconds of simulation time on Folding@home helps understand a new class of stapled peptide therapeutics that show enhanced inhibition of cancer cell growth.
Read moreSARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids
An experimental paper from the COVID Moonshot consortium—a collaboration involving Folding@home to discover new SARS-CoV-2 antivirals—shows that a compound discovered with the help of Folding@home is effective in suppressing the eplication of SARS-CoV-2.
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