Computational design of cancer drugs with SILCS
PROTACs are powerful ways to expand the druggable proteome, critical in cancer and other challenging diseases, but their design is often slow and expensive. Hence, CADD is useful!
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Research projects and techniques
Projects
Hydrophobic Dewetting in protein ion channels and model nanopores
Hydrophobic dewetting forms a vapor barrier and closes BK Channel; how do mutations or drug-like molecules (de-)stabilize this delicate liquid-vapor interplay?
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Biophysics and Machine Learning
It is often useful to leverage computational biophysical data and machine learning to fill gaps in experiments. I’ve used this approach with the chaperone Hsp70, BK channel, and to predict druggable sites. 
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Techniques
Molecular dynamics simulations
Using Newton’s laws to simulate molecular motion, like these wiggling waters:
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Computer-aided drug discovery
Using simulations of proteins and small molecules to identify new drug candidates
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