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Alex Dickson

@dicksonlab.bsky.social

736 followers 351 following 59 posts

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

Alex Dickson @dicksonlab.bsky.social · 21/05/2025

Our Flexible topology pocket explorer paper is up on ChemRxiv! doi.org/10.26434/che... We run simulations in the B2AR receptor and show that the Flexible Topology particles capture aspects of known B2AR ligands. We also show how FT frames can be used for screening to find new hits!

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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Alex Dickson @dicksonlab.bsky.social · 08/04/2025

Flexing some old vector geometry muscles 😅

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Alex Dickson @dicksonlab.bsky.social · 22/03/2025

When you find the perfect photo..

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Alex Dickson @dicksonlab.bsky.social · 11/03/2025

I finally did it! 10k unread emails! Wow. What can I say?.. I couldn't have done this alone. It's been a long road. There's so many people I'd like to thank...

A partial screenshot showing exactly 10,000 unread emails on the Mail app. A dramatic failure of communication in the modern era.

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Alex Dickson @dicksonlab.bsky.social · 18/02/2025

This joint-postdoc position is internally funded for up to 4 years, more details attached!

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Alex Dickson @dicksonlab.bsky.social · 03/12/2024

Not sure what my grad students are trying to tell me...

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