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Terra Sztain

@terrasztain.bsky.social

Assistant Prof. Medicinal Chemistry and Biophysics @UMich | Dynamics and AI guided molecular design https://pharmacy.umich.edu/sztainlab

30 Posts167 Follower177 Folgt
Terra Sztain@terrasztain.bsky.social · last yr.

Currently interviewing candidates for Lab Manager Position * expertise conducting high impact research with protein NMR spectroscopy required. * this should be demonstrated by multiple first author publications.

Terra Sztain@terrasztain.bsky.social · last yr.

PhD student in the lab, Daniel Santos Perez gave his first poster presentation today at the Midwest Theoretical Chemistry Conference! Titled "Weighted ensemble enhanced sampling for the elucidation of drug binding pathways"

1) Free diffusion 2) electrostatic steering 3) encounter complex 4) energy barrier crossing 5) bound complex
Kresten Lindorff-Larsen@lindorfflarsen.bsky.social · last yr.

AlphaFold is amazing but gives you static structures 🧊 In a fantastic teamwork, @mcagiada.bsky.social and @emilthomasen.bsky.social developed AF2χ to generate conformational ensembles representing side-chain dynamics using AF2 💃 Code: github.com/KULL-Centre/... Colab: github.com/matteo-cagia...

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bioRxiv Biophysics@biorxiv-biophys.bsky.social · last yr.

AF2χ: Predicting protein side-chain rotamer distributions with AlphaFold2 https://www.biorxiv.org/content/10.1101/2025.04.16.649219v1

John Chodera@jchodera.bsky.social · 2y ago

This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.

Drugs for Neglected Diseases initiative (DNDi)@dndi.org · 2y ago

📢Important announcement! Today, the @asapdiscovery.bsky.social consortium disclosed the structure of our preclinical candidate, ASAP-0017445, a promising broad-spectrum antiviral with potent activity against SARS-CoV2 and other viruses belonging to the same family. (1/10)

Joachim Frank@joachim123.bsky.social · 2y ago

regarding Columbia University, I just learned about this (anonymous) account of negotiations of the Hitler regime in the 1930s with Frankfurt University -- Germany's most prestigious university at the time:

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Sam Connell@samuelconnell.3i.social · 2y ago

This breaks my heart. My salary at St. Jude was paid through our comprehensive cancer center grant. My wife's oncologist is at a comprehensive cancer center. Millions of children and adults with cancer get treatment in these 57 centers around the country. These are essential locations for research.🧪

Soragni:Lab@alice.soragnilab.com · 2y ago

The NCI grant supporting the Columbia comprehensive cancer center was terminated. Tell me how terminating support for cancer research helps the economy. taggs.hhs.gov/Content/Data...

Dr. Fiona@fionachembot.bsky.social · 2y ago

This was a massive team effort and I'm forever grateful for the full list of authors helping me to drive this one into the endzone! Thank you to Anthony Bogetti, Carla Calvó-Tussell, @mackevinbraza.bsky.social, @lcasalino88.bsky.social, Amanda Gramm, Sean Braet, @miarosenfeld.bsky.social,... (1/2)

Dr. Fiona@fionachembot.bsky.social · 2y ago

Nevertheless, we persisted ❤️ 📣 NEW BIORXIV ALERT!! 🚨 Using WE MD, linguistic pathway clustering, dynamical network analyses, and HDXMS we reveal a hidden allosteric network within the SARS2 spike S1 domain and predict how the D614G mutation impacts this network! www.biorxiv.org/content/10.1...

John Chodera@jchodera.bsky.social · 2y ago

Everything is chaos, but I wanted to share some awesome recent science from the lab that hints at where the future of biomolecular simulation is headed: Foundation simulation models that can be fine-tuned to experimental free energy data to produce systematically more accurate predictions.

Figure 1 from arXiv preprint https://doi.org/10.1101/2025.01.06.631610 Fig. 1 Espaloma is an end-to-end differentiable molecular mechanics parameter assignment scheme for arbitrary organic molecules. Espaloma (extensible surrogate potential optimized by message-passing) is a modular approach for directly computing molecular mechanics force field parameters FFF from a chemical graph G such as a small molecule or biopolymer via a process that is fully differentiable in the model parameters FNN. In Stage 1, a graph neural network is used to generate continuous latent atom embeddings describing local chemical environments from the chemical graph. In Stage 2, these atom embeddings are transformed into feature vectors that preserve appropriate symmetries for atom, bond, angle, and proper/improper torsion inference via Janossy pooling.54 In Stage 3, molecular mechanics parameters are directly predicted from these feature vectors using feed-forward neural networks. This parameter assignment process is performed once per molecular species, allowing the potential energy to be rapidly computed using standard molecular mechanics or molecular dynamics frameworks thereafter. The collection of parameters FNN describing the espaloma model can be considered as the equivalent complete specification of a traditional molecular mechanics force field such as GAFF38,39/AM1-BCC55,56 in that it encodes the equivalent of traditional typing rules, parameter assignment tables, and even partial charge models. Reproduced from ref. 49 with permission from the Royal Society of Chemistry.
Kimberly Prather PhD@kprather.bsky.social · 2y ago

Please wake up USA--we cannot just say "whoops" and hit the rewind button. These actions will lead to decades of irreversible devastation to our planet and future generations if they are not halted immediately. Enough is enough (3/3)

Kevin M. Kruse@kevinmkruse.bsky.social · 2y ago

Whenever you hear someone sneer about scientific research that seems useless to them — “they’re studying the spit of lizards?!” — remind them that’s exactly how we got Ozempic. globalnews.ca/news/9793403...

How a Canadian scientist and a venomous lizard helped pave the way for Ozempic - National | Globalnews.ca

In 1984, Dr. Daniel Drucker, an endocrinologist from the University of Toronto, discovered a hormone that helped pave the way for popular diabetes drugs such as Ozempic.

globalnews.ca