Darian

And huge thanks to Ken Chiacchia and Jorge Salazar for highlighting our work! Check out their articles for a breakdown of the paper :) psc.edu/hiv-1-capsid-p… tacc.utexas.edu/news/latest-ne…

The bulk of my thesis work was recently published! We used 19F NMR and weighted ensemble simulations among other methods to explore hidden dimer states of the HIV-1 capsid protein. If this sounds interesting to you, see the full paper here: pnas.org/doi/10.1073/pn…

Watch your protein parameters go brrr 🚀 Check out our preprint on applying reinforcement learning (RL) to optimize Protein Language Models: arxiv.org/abs/2412.12979 With @mariartigues, Andi, @talaldotpdb, @marcguellc and @ferruz_noelia

My Latest work from @Gronenborn_lab. Using 19F NMR, we developed a multiplexed assay for tracking small GTPase activity. This method enables real-time, simultaneous monitoring of multiple proteins under physiological conditions. Check it out in @J_A_C_S pubs.acs.org/doi/10.1021/ja…

We often think of an "equilibrium" as something standing still, like a scale in perfect balance. But many equilibria are dynamic, like a flowing river which is never changing—yet never standing still. These dynamic equilibria are nicely described by so-called "detailed balance"

#HighlightOfTheWeek Animated time-evolution of a 2D probability distribution obtained using WEDAP, a python package to plot molecular simulation data. Work by @darianyang and @ltchong. #compchem pubs.acs.org/doi/10.1021/ac…

Having trouble visualizing your data from WESTPA? Try WEDAP! A user-friendly plotting package from @darianyang and @ltchong (1/4) pubs.acs.org/doi/10.1021/ac…

@mia_rosenfeld @iambic_ai 🎉🥳

absolutely STOKED to share that i'm starting as a machine learning drug discovery scientist @iambic_ai this week! molecular dynamics simulations + physics + machine learning + drug discovery = 🤩 p.s. i'm officially back in SD! @ my SD friends: let's grab a beer & catch up!!

Another great BPS with both vintage and fresh WESTPA developers/users from the @ltchong @RommieAmaro @DMZuckermanLab @Terrasztain and Ahn Labs!

Register now for the free WESTPA Workshop @Pitt_Chemistry, June 20-21. Explore rare event simulations like protein folding, ligand binding, & chemical reactions with our open-source software. Perfect for those using AMBER, NAMD, GROMACS, etc. Reg info: forms.gle/6gJF6jJ72iexbD…

On this (relatively) cold day we are daydreaming of PS38 @ the Westin Bayshore Vancouver, July 23-26. The annual meeting will feature 100+ speakers & 12 sessions over 3.5 days. Graduate Students member reg. fee is $100 & abstract submission fee is $15. proteinsociety.org

Are you looking to make your microscopy images pop? I've been working on an add-on to make loading tifs in @Blender more accessible! With tif2blender, 3D animations of z-stacks are hopefully easier to make in open-source format.🌈 Try it at: github.com/oanegros/tif2b…

We propose amendments to PDBx/mmCIF to better reflect the complexity of biomolecules. This shift will accelerate the development of new tools and provide representative datasets for structural ensemble prediction. chemrxiv.org/engage/chemrxi…

Congratulations, Xiaowei Bogetti, Ph.D! Xiaowei defended her thesis this morning. Good luck at Stony Brook during your postdoc 😄

Next up, Darian Yang from Pittsburgh/CMU tells us about conformations of the HIV-1 capsid protein CTD dimer. #EBSA2023

Put the date in your diaries, the registration for the 2024 IUPAB congress and 62nd annual meeting of the biophysical society of Japan in Kyoto opens November 2023! Head to iupab.org/event/iupabcon… to find out more. Please RT!

We are absolutely thrilled to finally share our new structure from @clemonslab of escape mechanism of the smallest phages (φX174) by breaching the peptidoglycan layer, now out in Science! science.org/doi/10.1126/sc… 🧵 In this thread, I'll give you a sneak peek of the YES complex👇🏼

@oletaknowsstuff @ChemistryMIT Incredible!

Ending the day with Angela’s @Gronenborn_lab talk on a super cool cyclosporinA story