Alex Dickson

A watched model never trains

Hi network, I am looking for a job in London! Can anyone help me? 😊

The Klem Lab at LSU is hiring a postdoctoral researcher in computational biochemistry!
Application info: klem-research-group.github.io/join/
♻️ Please share with anyone who might be interested! #chemjobs #postdoc #compchem #biochemistry #enzymes

Toady Hawk Pro Karter

Associate Principal Scientist: Molecular Modeling, Analytical Research & Development job in Rahway, New Jersey, United States of America | jobs at Merck migration Apply for Associate Principal Scientist: Molecular Modeling, Analytical Research & Development job with Merck migration in Rahway, New Jersey, United States of America. Browse and apply for the jobs a...

Very excited to be recruiting for an Associate Principal Scientist: Molecular Modeling, Analytical Research & Develop. Our Digital Sciences team is seeing many requests related to influencing formulation design, especially for biologics. #chemjobs #compchem #chemsky jobs.merck.com/us/en/job/R3...

YouTube video by Talking Heads Talking Heads - Psycho Killer (Official Video)

This band has a bright future I can sense it youtu.be/CJ54eImz88w?...

Lyapunov instability of a system of WCA disks. Initially, the two systems (blue and red) differ only by 10^-12 in the x-velocities of two particles. The exponential divergence of the trajectories, probed by the configuration space distance, is shown on the right.

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.

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!

Lead is sweeter in the short term but you might regret it later..

I asked my kids to sing the Canadian national anthem, and they started off to the tune of "O Christmas Tree" 😬

Characterization of the Two-Domain Peptide Binding Mechanism of the Human CGRP Receptor for CGRP and the Ultrahigh Affinity ssCGRP Variant Calcitonin gene-related peptide (CGRP) is a 37-amino acid neuropeptide that functions in pain signaling and neuroimmune communication. The CGRP receptor, CGRPR, is a class B GPCR that is a drug target...

The latest work from Dickson Lab (@dicksonlab.bsky.social) in collaboration with Pioszak Lab is out!

Check it out for novel insights into the characterization of the two-domain binding mechanism of CGRP and a high-affinity variant ssCGRP to the CGRP receptor:

doi.org/10.1021/acs....

#compchem

Flexing some old vector geometry muscles 😅

🥳

⬆️ ⬆️ Still looking for people who want to work at the intersection of MD and cryo-EM! The position also happens to be privately funded by an alumni donor and guaranteed for 4 years, which sadly, seems important to mention these days. Apply by March 28! (and please share!)

When you find the perfect photo..

Flexible Topology pocket explorer A group of ghost particles explore the binding pocket of the beta-2 adrenergic receptor, revealing key features that can be used for virtual screening. Flexible…

Had a really great time presenting our Flexible Topology work to the folks at Qubit! @qubit-pharma.bsky.social
vimeo.com/992123602

I have confirmation from several sources now that all T32s, many F30s and F31s, and most or all Center awards (P30, P50) have been terminated at Columbia.

This is quite damaging to research and to individuals.

This is pure terrorism and cannot be legal. But litigation will take time...

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

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...

Spring 2025 ACS Comp Social Join us for our Saturday Social at City Tacos with your fellow ACS COMP members. Don't miss out on this chance to network and socialize with some great food and great company! You must be a registered...

I must be growing as a person, since I just managed to register for the ACS COMP social more than two hours ahead of time. Hope to see you there! urldefense.com/v3/__https:/...

Just came across this thread and appreciate all the recs! Already found some great stuff. Thanks!

If you're looking for a socially responsible (and stable!) investment, check out $BGRN. It is a green bond ETF that funds environmental sustainability projects around the globe. Yields 4% per year which isn't bad!

Now available as a Reviewed Preprint in @elife.bsky.social, our work on aromatic "stickers" in biomolecular phase separation
@dipcehu.bsky.social

doi.org/10.7554/eLif...

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

Research Associate-Fixed Term - East Lansing, Michigan, United States Position Summary A Postdoctoral Research Fellow position is available in the Department of Biochemistry and Molecular Biology (BMB) at Michigan State University. The fellow will work at the interface ...

What's easier to learn: cryo-EM or MD simulations? Ben Orlando and I couldn't decide, so we are accepting post-doc applications from both fields! Come work with us to explore the intersection between cryo-EM and MD at Michigan State! careers.msu.edu/jobs/researc...

Flexible Topology + Diffusion! Diffusion models and molecular dynamics, together at last! Here we show an inference trajectory of alanine dipeptide in an explicit water box. The atoms are colored…

We've embedded a diffusion model inside an MD simulation 🤓! Very happy to share this as it has been a long road to get here. More to come! vimeo.com/1055522578

So happy to hear this! Looking forward to trying it out!

In the New American Chemistry, there will be no more trans:gauche equilibrium. It's all gauche until further notice. 🫠

🎉 Big news! 🎉 Together with Jianing Li (Purdue Univ.) & John Shelley (@schrodingerinc.bsky.social), I’m organizing a symposium on #CG #Modeling for Molecular & Formulation Design at ACS Fall 2025 (Aug 17-21, Washington, DC)! 🔬✨ For my part, I am grateful for the support of @ensdelyon.bsky.social!

Artistic rendering of a biochemical model: a small molecule ligand, shown as a ball-and-stick model colored by element, is bound in a pocket in a protein surface, shown as a space filling model colored off-white.

We're changing the field of #compchem by creating free and open-source software for performing alchemical free energy calculations. Our flagship protocol calculates relative binding free energies of protein-ligand systems. Try it out in your browser: colab.research.google.com/github/OpenF...

So far I found a lot of work on 1,2-dichloroethane, which is roughly 8-fold trans:gauche in apolar solvents (e.g. cyclohexane) and roughly 50-50 (somewhat unclear?) in water