Sign in

Eva Smorodina

@evasmorodina.bsky.social
950 followers 203 following 29 posts

Computational structural biologist

PostsRepliesMedia
Eva Smorodina @evasmorodina.bsky.social · 04/03/2026
We examined how well AI-based antibody-antigen structure prediction pipelines perform at the practical discovery-critical task of differentiating true binders from plausible but incorrect ones. Short answer: not very well. Read the paper here: www.biorxiv.org/content/10.6...
1266
Eva Smorodina @evasmorodina.bsky.social · 09/02/2026
I'm doing a market research about eating habits and appetite control. Are you hungry? 🙃 If you have 2 minutes, please fill in the Google form below (anonymous, unless you want to have a follow up chat): forms.gle/Mpc86LbhGSyH... Spread the word! Thank you!
forms.gle
Are you hungry?
We are curious about how people think about hunger while going about their daily routine. Remember there are no right or wrong answers, there are only your answers. Responses are anonymous.
012
Reposted by Eva Smorodina
Roland Dunbrack 🏳️‍🌈 @rolanddunbrack.bsky.social · 05/09/2025
In 2019, we published a clustering & nomenclature of beta turns in proteins & found 18 unique types. The code was in python2. I've just rewritten it in python3, because it might still be useful to people. The paper & code: journals.plos.org/ploscompbiol... github.com/DunbrackLab/...
3319
Reposted by Eva Smorodina
Miranda-Quintana group @groupquintana.bsky.social · 16/09/2025
Clustering hundreds of millions of molecules in a single workstation is now a possibility! Check the new code: github.com/mqcomplab/bb...
github.com
GitHub - mqcomplab/bblean
Contribute to mqcomplab/bblean development by creating an account on GitHub.
0163
Reposted by Eva Smorodina
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social · 03/09/2025
A compelling review of how ML/AI could help in the quest to find an enzyme for every reaction. @jsunn-y.bsky.social @francescazfl.bsky.social Yueming Long @francesarnold.bsky.social www.cell.com/cell-systems...
0205
Reposted by Eva Smorodina
Sorek Lab @soreklab.bsky.social · 02/09/2025
Preprint: De-novo design of proteins that inhibit bacterial defenses Our approach allows silencing defense systems of choice. We show how this approach enables programming of “untransformable” bacteria, and how it can enhance phage therapy applications Congrats Jeremy Garb! tinyurl.com/Syttt 🧵
biorxiv.org
Synthetically designed anti-defense proteins overcome barriers to bacterial transformation and phage infection
Bacterial defense systems present considerable barriers to both phage infection and plasmid transformation. These systems target mobile genetic elements, limiting the efficacy of bacteriophage-based t...
213970
Reposted by Eva Smorodina
Dan Grabarczyk @dangrabarczyk.bsky.social · 28/08/2025
Glad to share the final version of our story about the UBR4 complex, an E4 ligase protein quality control hub @science.org. Now with more cryo-EM structures and a deeper dive into substrate recognition, especially escaped mitochondrial proteins @clausenlab.bsky.social www.science.org/doi/10.1126/...
78030
Reposted by Eva Smorodina
Cole Group @colegroupncl.bsky.social · 29/08/2025
#CCPBioSim will be running their annual training week of hands-on workshops in basic biomolecular simulation techniques from the 13th-17th October, in Sheffield. For more details, visit www.ccpbiosim.ac.uk/training2025 The registration link there will open shortly! #compchem
062
Reposted by Eva Smorodina
Trader Lab @traderlab.bsky.social · 20/08/2025
New degrader paper using the immunoproteasome. Congrats Cody Loy and Tim Harris! pubs.acs.org/doi/full/10....
pubs.acs.org
Degradation of Abl Utilizing an Immunoproteasome N-Degron Prodrug
Targeted protein degradation is an emerging therapeutic strategy that leverages the cell’s natural protein clearance pathways to eliminate proteins of interest (POIs). One common approach involves bif...
042
Reposted by Eva Smorodina
Khaled_Selim Lab @selimlab.bsky.social · 22/08/2025
encapsulate your target proteins for cryoEM structural determination within highly hydrophilic, structurally homogeneous, and stable protein shells 🤩 www.biorxiv.org/content/10.1...
biorxiv.org
Overcoming air-water interface-induced artifacts in Cryo-EM with protein nanocrates
Contact with the air-water interface can bias the orientation of macromolecules during cryo-EM sample preparation, leading to uneven sample distribution, preferred orientation, and damage to the molec...
084
Reposted by Eva Smorodina
The Matter Lab @thematterlab.bsky.social · 21/08/2025
We're excited to present our latest article in Nature Machine Intelligence - Boosting the predictive power of protein representations with a corpus of text annotations. Link: www.nature.com/articles/s42... [1/4]
1125
Reposted by Eva Smorodina
Matthieu Schapira @mattschap.bsky.social · 12/08/2025
CACHE 7 is launched with support from the @gatesfoundation.bsky.social and unpublished data from Damian Young at @bcmhouston.bsky.social, Tim Willson @thesgc.bsky.social and Neelagandan Kamaria InSTEM. Design selective PGK2 inhibitors. We'll test them experimentally. bit.ly/4lnVYOs
0116
Reposted by Eva Smorodina
Razvan Borza @rborza.bsky.social · 08/07/2025
📢 Ready for this? A new way to think about Gene Regulation! 🚨A new coregulator complex, Zincore, acts as a "MOLECULAR GRIP", stabilizing TFs at DNA binding sites across the genome!🧬 💪Proud to be part of this work led by @daaninthelab.bsky.social Read more: science.org/doi/10.1126/science.adv2861
3D render of a Zincore complex locking ZFP91 onto DNA, promoting gene activation.
Made in Blender with Molecular Nodes.
13712
Reposted by Eva Smorodina
Razvan Borza @rborza.bsky.social · 09/07/2025
🚀 My first Cryo-EM structures are OUT on the PDB! 🎉Super excited about this milestone as PhD, it’s been a journey, and I’m grateful to finally have these as my first Cryo-EM structures! 🙌 🔁Thank you for sharing!❤️ Read @daaninthelab.bsky.social et. al.: www.science.org/doi/10.1126/... ⬇️ 2nd video
27318
Reposted by Eva Smorodina
Malvina Pizzuto @malvinapiz.bsky.social · 23/07/2025
🚨It’s out @embojournal.org 🚨 Cardiolipin inhibits Caspase-4/11! Huge thanks to my brilliant supervisors Kate & Pablo, to @s-burgener.bsky.social & Mercedes and all the @inflammasomelab.bsky.social, it was a joy working and laughing with you, and to @brozlab.bsky.social & Si Ming lab.
1198
Reposted by Eva Smorodina
Possu Huang Lab @possuhuanglab.bsky.social · 19/08/2025
We have a new collection of protein structure generative models which we call Protpardelle-1c. It builds on the original Protpardelle and is tailored for conditional generation: motif scaffolding and binder generation.
1215
Reposted by Eva Smorodina
Alex Guseman @alexguseman.bsky.social · 13/08/2025
Switching next to protein protein interactions, we used arguably my favorite protein A34F GB1 to demonstrate that these glycopolymers stabilize protein protein interactions in a similar fashion to protein folding, via chemical interactions.
173
Reposted by Eva Smorodina
livecomsjournal.bsky.social @livecomsjournal.bsky.social · 14/08/2025
Interested in solvation free energies of small molecules and proteins? The latest @livecomsjournal.bsky.social tutorial by Egger-Hoerschinger et al provides a guide to quantifying hydration thermodynamics using Grid Inhomogeneous Solvation Theory (GIST): doi.org/10.33011/liv... #compchem
1103
Reposted by Eva Smorodina
Derek Lowe @dereklowe.bsky.social · 13/08/2025
Pushing down to the structures of ever-smaller proteins (and ever-smaller crystals!)
science.org
The Frontiers of Structure
34010
Reposted by Eva Smorodina
Vanni Lab at UNIFR, Switzerland @labvanni.bsky.social · 07/08/2025
Happy to share the latest from the lab, led by Daniel Alvarez, in collaboration with @lizconibear.bsky.social‬. In this AA-MD tour-de-force, we delve deep into the mechanism and energetics of lipid uptake by bridge-like lipid transfer proteins, and we learn a few interesting things along the way...
15918
Reposted by Eva Smorodina
Guillaume Mas @masgu.bsky.social · 11/08/2025
Thrilled to share my first corresponding author paper as a project leader in @hillerlab.bsky.social ‪ Amazing work from first author @annaleder.bsky.social We discovered multi-chaperone condensates in the ER that revolutionise the current vision of protein folding! www.nature.com/articles/s41...
1198
Reposted by Eva Smorodina
livecomsjournal.bsky.social @livecomsjournal.bsky.social · 11/08/2025
Our latest Best Practices article "Developing Monte Carlo Methodologies in Molecular Simulations" is out now and describes how to derive acceptance probabilities for a variety of Monte Carlo moves: doi.org/10.33011/liv... #compchem
Table of contents figure
1158
Reposted by Eva Smorodina
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social · 08/08/2025
A benchmark dataset of 614 experimentally characterized de novo designed monomers from 11 different design studies shows that: - deep learning structural metrics only weakly predict success - The score distribution is different for different types of structures @grocklin.bsky.social
13910
Reposted by Eva Smorodina
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social · 19/06/2025
Physics-based design of efficient Kemp eliminases @lynnkamerlin.bsky.social www.nature.com/articles/s41...
0228
Reposted by Eva Smorodina
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social · 25/06/2025
All all-atom diffusion model of protein sequences. www.biorxiv.org/content/10.1...
0116
Reposted by Eva Smorodina
Kieran Didi @kdidi.bsky.social · 19/07/2025
Very excited about our latest all-atom generative model proteina, check out the project page (research.nvidia.com/labs/genair/...) and stay tuned for the code release soon!
research.nvidia.com
La-Proteina: Atomistic Protein Generation via Partially Latent Flow Matching
La-Proteina: Atomistic Protein Generation via Partially Latent Flow Matching
0249
Reposted by Eva Smorodina
pen(Taka) @iwatobipen.bsky.social · 04/08/2025
Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/...
pubs.acs.org
Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules
The conformational ensemble of a molecule is strongly influenced by the surrounding environment. Correctly modeling the effect of any given environment is, hence, of pivotal importance in computationa...
041
Reposted by Eva Smorodina
Dominik Niopek @dominikniopek.bsky.social · 04/08/2025
Our work on rationally engineering allosteric protein switches is now out in Nature Methods: www.nature.com/articles/s41... Thanks a lot to @grunewald.bsky.social and @noahholzleitner.bsky.social for the comprehensive news and views: www.nature.com/articles/s41...
nature.com
Rational engineering of allosteric protein switches by in silico prediction of domain insertion sites - Nature Methods
ProDomino is a machine leaning-based method, trained on a semisynthetic domain insertion dataset, to guide the engineering of protein domain recombination.
0268
Reposted by Eva Smorodina
Yo Akiyama @yoakiyama.bsky.social · 05/08/2025
Excited to share work with Zhidian Zhang, @milot.bsky.social, @martinsteinegger.bsky.social, and @sokrypton.org biorxiv.org/content/10.1... TLDR: We introduce MSA Pairformer, a 111M parameter protein language model that challenges the scaling paradigm in self-supervised protein language modeling🧵
biorxiv.org
Scaling down protein language modeling with MSA Pairformer
Recent efforts in protein language modeling have focused on scaling single-sequence models and their training data, requiring vast compute resources that limit accessibility. Although models that use ...
19743
Reposted by Eva Smorodina
Andrés Guillén Samander @aguillensamander.bsky.social · 26/07/2025
One for the Apicomplexa peeps: ever wonder how does the IMC grow so fast during progeny formation? Where do all the lipids come from? In our latest work on malaria RBC stages we implicate this monster protein (~6000 residues!) and ER contact sites. Happy+proud to share and keen to hear thoughts!
23615
Reposted by Eva Smorodina
Kresten Lindorff-Larsen @lindorfflarsen.bsky.social · 06/08/2025
If you’re interested in learning more about protein folding and misfolding, I’ve created a convenient reading list with a few essential papers: scholar.google.com/citations?us... scholar.google.com/citations?us...
47816
Reposted by Eva Smorodina
Brett Collins @brettcollins.bsky.social · 06/08/2025
Not my area at all, but how cool are these cryoEM structures of purely RNA-based assemblies! www.nature.com/articles/s41...
High resolution CryoEM maps of RNA assemblies
0436
Reposted by Eva Smorodina
Kresten Lindorff-Larsen @lindorfflarsen.bsky.social · 12/03/2025
Our review on machine learning methods to study sequence–ensemble–function relationships in disordered proteins is now out in COSB authors.elsevier.com/sd/article/S... Led by @sobuelow.bsky.social and Giulio Tesei
Figure from the paper illustrating sequence–ensemble–function relationships for disordered proteins. ML prediction (black) and design (orange) approaches are highlighted on the connecting arrows. Prediction of properties/functions from sequence (or vice versa, design) can include biophysics approaches via structural ensembles, or bioinformatics approaches via other hetero- geneous sources. The lower panels show examples of properties and functions of IDRs for predictions or design targets. ML, machine learning; IDRs, intrinsically disordered proteins and regions.
09027
Reposted by Eva Smorodina
Álvaro López Codina @alcodina.bsky.social · 28/02/2025
actifpTM: a refined confidence metric of AlphaFold2 predictions involving flexible regions arxiv.org/abs/2412.15970
arxiv.org
actifpTM: a refined confidence metric of AlphaFold2 predictions involving flexible regions
One of the main advantages of deep learning models of protein structure, such as Alphafold2, is their ability to accurately estimate the confidence of a generated structural model, which allows us to ...
042
Reposted by Eva Smorodina
Nathan C. Frey @ncfrey.bsky.social · 26/02/2025
We @prescientdesign.bsky.social Genentech pre-printed our "Lab-in-the-loop for therapeutic antibody design." We built a general ML system to accelerate molecule design for challenging, therapeutically relevant targets. www.biorxiv.org/content/10.1...
biorxiv.org
1238
Reposted by Eva Smorodina
Kresten Lindorff-Larsen @lindorfflarsen.bsky.social · 26/02/2025
CALVADOS-RNA is now published doi.org/10.1021/acs.... This is a simple model for flexible RNA that complements and works with the CALVADOS protein model. Work led by Ikki Yasuda who visited us from Keio University. Try it yourself using our latest code for CALVADOS github.com/KULL-Centre/...
Table of Contents figure showing the CALVADOS-RNA model and a snapshot from a mixed protein-RNA condensate
16620
Reposted by Eva Smorodina
Alisia Fadini @alisiafadini.bsky.social · 24/02/2025
Structural biology is in an era of dynamics & assemblies but turning raw experimental data into atomic models at scale remains challenging. @minhuanli.bsky.social and I present ROCKET🚀: an AlphaFold augmentation that integrates crystallographic and cryoEM/ET data with room for more! 1/14.
615568
Reposted by Eva Smorodina
Kresten Lindorff-Larsen @lindorfflarsen.bsky.social · 17/01/2025
I've been hoping that someone would attempt to train a structure prediction model against experimental data (rather than 3D coordinates), and hopefully this is a step in that direction SFCalculator: connecting deep generative models and crystallography doi.org/10.1101/2025...
0297
Reposted by Eva Smorodina
Syma Khalid @sykhalid.bsky.social · 17/01/2025
So seems like the group is on a roll this month! Here’s our latest work on parametrising coarse-grained models of sugars (disaccharides) by Astrid Brandner & in collaboration with Iain Smith, @pauloctsouza.bsky.social and @cg-martini.bsky.social pubs.acs.org/doi/10.1021/... #glycotime
pubs.acs.org
Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field
Sugars are ubiquitous in biology; they occur in all kingdoms of life. Despite their prevalence, they have often been somewhat neglected in studies of structure–dynamics–function relationships of macro...
04613
Reposted by Eva Smorodina
Mohammed AlQuraishi @moalquraishi.bsky.social · 15/01/2025
I'm organizing a Keystone symposium, along with Liz Kellogg and @possuhuanglab.bsky.social, on machine learning and macromolecules. Mar 23-26 in Keystone, Colorado. We have a great lineup and deadlines are coming up soon!
keystonesymposia.org
Machine Learning Applied to Macromolecular Structure and Function | Keystone Symposia
Join us at the Keystone Symposia on Machine Learning Applied to Macromolecular Structure and Function, March 2025, in Keystone, with field leaders!
04317
Reposted by Eva Smorodina
Arne Schneuing @rne.bsky.social · 15/01/2025
Our paper on computational design of chemically induced protein interactions is out in @natureportfolio.bsky.social. Big thanks to all co-authors, especially Anthony Marchand, Stephen Buckley and Bruno Correia! t.co/vtYlhi8aQm
16425
Reposted by Eva Smorodina
Nature Biotechnology @natbiotech.nature.com · 16/01/2025
Deep learning methods aid in de novo design of proteins to neutralize lethal snake venom toxins in vitro and protect mice from a lethal neurotoxin challenge. www.nature.com/articles/s41... #NBThighlight
nature.com
De novo designed proteins neutralize lethal snake venom toxins - Nature
Deep learning methods have been used to design proteins that can neutralize the effects of three-finger toxins found in snake venom, which could lead to the development of safer and more accessible an...
13210
Reposted by Eva Smorodina
Microsoft Research @msftresearch.bsky.social · 16/01/2025
Microsoft researchers introduce MatterGen, a model that can discover new materials tailored to specific needs—like efficient solar cells or CO2 recycling—advancing progress beyond trial-and-error experiments. www.microsoft.com/en-us/resear...
16226
Reposted by Eva Smorodina
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social · 15/01/2025
A framework for evaluating how well generative models of protein structure match the distribution of natural structures. @possuhuanglab.bsky.social www.biorxiv.org/content/10.1...
Generative models capture a biased set of protein structure spaceGenerative models do not capture the full expressivity of PDB structuresProtein structure embeddings reveal undersampled and de novo structure space
04310
Reposted by Eva Smorodina
Francesca Grisoni @fragrisoni.bsky.social · 14/01/2025
If you use generative #DeepLearning for molecule design, check out our latest work, where we perform a large scale analysis (~1 B designs!) and find ‘traps’, ‘treasures’ and ‘ways out’ in the jungle of generative drug discovery. 🌴 🐒 Paper: arxiv.org/abs/2501.05457 Code: github.com/molML/jungle...
arxiv.org
The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out
"How to evaluate de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer...
07514
Reposted by Eva Smorodina
pen(Taka) @iwatobipen.bsky.social · 09/01/2025
Thanks for siting my blog post ;) www.sciencedirect.com/science/arti...
sciencedirect.com
Artificial intelligence-open science symbiosis in chemoinformatics
In chemoinformatics, artificial intelligence (AI) continues to grow a symbiosis with open science (OS). Such a close AI-OS interaction brings substant…
093
Reposted by Eva Smorodina
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social · 09/01/2025
We compared the calibration of various machine learning uncertainty estimation methods for protein engineering. No method excels across all scenarios, and uncertainty-based strategies for optimization often did not outperform methods without uncertainty.
Approach, datasets, and tasksMiscalibration area vs. root mean square error (RMSE) Active learningBayesian optimization
34710
Reposted by Eva Smorodina
Joe Greener @jgreener64.bsky.social · 09/01/2025
Favourite paper of 2018 "Developing a molecular dynamics force field for both folded and disordered protein states" by Robustelli et al. (1/4) www.pnas.org/doi/10.1073/...
pnas.org
PNAS
Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans...
1184
Reposted by Eva Smorodina
Martin Vögele @martinvoegele.bsky.social · 08/01/2025
Cryptic pockets are hidden binding sites in proteins that are not visible in their standard ("apo") structure and only stable in the presence of the right ligand. Here, Bemelmans et al. review how scientists use computer algorithms to detect them. www.sciencedirect.com/science/arti... 🧪 #CompChem
sciencedirect.com
Computational advances in discovering cryptic pockets for drug discovery
A number of promising therapeutic target proteins have been considered “undruggable” due to the lack of well-defined ligandable pockets. Substantial r…
25011
Reposted by Eva Smorodina
Bird account @dialecticbio.bsky.social · 28/12/2024
Deep learning for proteins tutorial: github.com/Graylab/DL4P...
github.com
GitHub - Graylab/DL4Proteins-notebooks: Colab Notebooks covering deep learning tools for biomolecular structure prediction and design
Colab Notebooks covering deep learning tools for biomolecular structure prediction and design - Graylab/DL4Proteins-notebooks
16828