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…
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Better folding through biased simulations
A central goal of Folding@home is to use distributed computing to solve problems that would otherwise be intractable. Protein folding is a terrific problem to address with this approach:…
Read morePredicting 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 morePeptide and protein design
Peptides are short proteins. For proteins, one typically envisions a long chain of amino acids that has folded up on itself to form a compact blob that is capable of…
Read moreFunction of a cryptic pocket
One of the Bowman lab’s major foci is on finding and targeting cryptic pockets. Cryptic pockets are absent in experimentally derived structures of what a protein typically looks like but…
Read moreThe Bowman Lab Rig
Folding@home is an unmatched resource for running molecular dynamics simulations on a massive scale. The need for significant computational resources doesn’t end with data generation though, as analyzing all the…
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 moreNew software release!
We’re delighted to announce the full release of our new client software! We named this release “Bastet” after the Ancient Egyptian goddess associated with protection from disease. You can download…
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…
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