Alex Dickson

@dicksonlab.bsky.social

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Developing new methods for molecular simulation. Likes: Data vis; ML; drug discovery; semicolons.

Flexible topology molecular dynamics uses a set of particles with dynamic charges and sizes to model many ligands in a binding pocket over the course of an MD simulation. This helps consistently model ligand-induced conformational changes in the binding pocket during screening. Individual frames from these simulations can be used as queries to perform virtual screening on databases such as ZINC or HMDB.
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