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Max Epstein

@donmeps.bsky.social

986 followers 696 following 4 posts

Computational chemist in NYC

Max Epstein @donmeps.bsky.social · 14/02/2025

Have a read of our new article now out in Neuron! www.sciencedirect.com/science/arti... We used Cryo EM, electrophysiology and MD simulations to determine the structure of S-(+)-Ketamine at its most pharmacologically important NMDA receptor subtype, and show the basis for DQP subtype selectivity!

sciencedirect.com

Structural basis for channel gating and blockade in tri-heteromeric GluN1-2B-2D NMDA receptor

Discrete activation of N-methyl-D-aspartate receptor (NMDAR) subtypes by glutamate and the co-agonist glycine is fundamental to neuroplasticity. A dis…

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Reposted by Max Epstein

Phil Biggin @philbiggin.bsky.social · 08/02/2025

Very nice to see the work of Matt Warren and Isak Valsson just out with Charlotte Deane, Aniket Magarkar and @garrettmm.bsky.social where we show how augementation can dramatically improve ML affinity predictions to close to FEP accuracy. rdcu.be/d88Wm

rdcu.be

Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data

Communications Chemistry - Machine learning offers great promise for fast and accurate binding affinity predictions, however, current models lack robust evaluation and fail on tasks encountered in...

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Reposted by Max Epstein

Robert "The Bobby Yaga" McNees @mcnees.bsky.social · 04/12/2024

I’ve seen some posts recently, about the value of basic research, in light of funding cuts and demands that research have immediate economic justification. Let me collect some info here, in a thread, about why it’s a bad idea to attach those sorts of demands to funding. 🧵 🧪 ⚛️

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