Alex MacKerell

@alexmackerell.bsky.social

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Computational chemistry and biophysics. Empirical force fields, CADD, RNA, carbohydrates, and methods developments including SILCS (site identification by ligand competitive saturation, See SilcsBio LLC) and enhanced-sampling GCMC. And I surf....

Photo of the Boston skyline taken from Marblehead, MA. There is a wave breaking in the foreground.
Images of the Fab and Fc regions of the NIST monoclonal antibody showing the site identification by ligand competitive saturation (SILCS) FragMaps along with where the drug conjugate warhead can bind as predicted by the SILCS and how those regions correspond with residues predicted by MD simulations to interact with the warhead.
Representative images on a journal cover of the different types of molecular movement pathways.