Ariane Nunes Alves

End-of-year excursion of my research group to Magdeburg!
with @apoorvam.bsky.social

Bolsonaro preso!
Grande dia!

ELLIS Machine Learning for Molecules Workshop 2025 - Virtual participation Workshop on generative Models, LLMs, and the Future of Molecular AI. For details, see: https://moleculediscovery.github.io/workshop2025/

ELLIS ML4Molecules Workshop 2025: Registration for virtual participation now open!!!

Only 500 tickets available which usually are gone fast!!

Register now: www.eventbrite.com/e/ellis-mach...

I am very excited to share our new preprint - "A Zundel Ion in the Catalytic Proton Transfer Pathway of [FeFe]-Hydrogenase" - for which we revisited an older theory of ours, and came to surprising conclusions... 🧵
doi.org/10.26434/che...

A Solvent Selection Framework for Porous Organic Polymers Selecting suitable solvents to control the morphology and properties of novel functional materials remains a significant challenge, especially when there is limited or no prior knowledge of the material and its solubility. In this work, we present a solvent selection toolkit for functional porous organic polymers. We have developed the MLoc algorithm for the fast determination of Hansen solubility parameters (HSPs) for novel materials. This approach requires ultraviolet and visible (UV/vis) absorbance data, measured for a number of candidate solvents using a standard laboratory setup. Based on these measurements, MLoc determines the HSPs for novel porous organic materials using a centroid-location algorithm based on Hansen distance. The results of this algorithm can guide the fine-tuning of both morphology and carbon-capture performance of target polymers, which we illustrate in a case study. In this example, performing the polymer synthesis in solvents with HSPs most similar to the porous material has led to CO2 uptake improved by 220% compared to a reported analogue (from 2.16 to 6.95 wt %). Using MLoc, we have also compiled a HSP database for 17 porous organic polymers, enhanced with data for over 80 reactions, sampling different conditions, which we present as a resource for future data-driven research in this area.

Very pleased this work from Xue Fang's PhD and a collaboration with the Faul group is published: A Solvent Selection Framework for Porous Organic Polymers | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...

Happy to share the manuscript from @apoorvam.bsky.social, Mariona, Max, Chiara and me, where we used molecular dynamics simulations to investigate the effects of molecular glues over protein-protein complexes involving FKBP.
arxiv.org/abs/2510.26806
#compchem

I'm looking to connect with researchers who want to change the way they write and publish papers. 🌍

Who am I? Heya! I'm Anna, PhD, academic writing coach and founder of the Researchers' Writing Academy.

Let's link up! 🔗

#PhDchat #Academia #Postdoc

In Shenzhen (China) for the SMART Symposium in #compchem.

TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs In this work, we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Tor...

If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social

Headline from an article in Nature this week that states "Prizes must recognize machine contributions to discovery. The future of science will be written by humans and machines together. Awards should reflect that reality."

Lol the Nobels can't even acknowledge women's contribution to discovery. But sure let's acknowledge The Machines.

#structuralbiology #biomolecularanalysis #scientificsymposium #chembiochem #biophysics #drugdiscovery #ai #biomolecules | LD Organisation - Scientific Conference Producers Discover the final programme of ChemBioChem and ChemPhysChem 25th Anniversary Symposium on Advances in Structural Analysis of Biomolecules! Join us for 1,5 days of exciting science showcasing:  >> 14...

Join us in Berlin for the 25th Anniversary Symposium of ChemBioChem and ChemPhysChem on October 23rd and 24th. There will be a great line-up of speakers! www.cbc-cpc2025.org/programme

www.linkedin.com/posts/ld-org...

CC: @chemistryeurope.bsky.social

📢 Whoop! We've extended the #coverart deadline to the end of October!

Celebrate #TIBS50 with Trends in Biochemical Sciences by sharing your cover art ideas - it could appear on the January cover of the journal 🎉 🎨 !

More info: www.cell.com/trends/bioch...

Call For Nominations: 2026 Rising Stars in Materials Science

We are still accepting nominations for the 2026 Rising Stars in Organic and Inorganic Chemistry, recognizing early-career researchers in our upcoming Special Issue. 

Submit your nomination by October 20: buff.ly/ShsIVNy

In Berlin

Early Career Research (ECR) Group Leader position (m/f/d) with the thematic focus on “Catalysis” within the Cluster of Excellence RESOLV

Please check this announcement for an early-career group leader, hosted jointly by our cluster of excellence RESOLV and the MPI Kofo. The thematic focus should be on catalysis: jobs.ruhr-uni-bochum.de/jobposting/4...

Oct 3, 1946: #RosalindFranklin defended her PhD on coal chemistry. That path led to #Photo51—the image that revealed DNA’s double helix. A hidden spark that unlocked life’s blueprint.

🧪

grande dia!

Bolsonaro condenado!
Grande dia pra democracia brasileira!
🎉🎉

Very good article and thread about open alternatives to google scholar, which clearly will go away when its founder retires. The @barcelonadori.bsky.social movement is getting a lot if attention and OpenAlex.org a lot of support. The Lens currently looking for new home about.lens.org/expressions-...

I have milestones for every year (papers and grants), but not a formal strategy written down.

Great book! Explains a lot about the toxic positivity that I see in other social medias.

Exciting news for molecular research! Introducing ParametrizANI: a fast, accurate, & free tool for small molecule parametrization! We're democratizing research, enabling teams of all sizes to perform dihedral parametrization with DFT-level accuracy. 1/8
doi.org/10.26434/che...

Where's the best place to advertise a (computational) postdoc position? (asking for a friend...)
#chemjobs #chempostdocs

Riboflavin metabolism shapes FSP1-driven ferroptosis resistance Membrane protection against oxidative insults is achieved by the concerted action of glutathione peroxidase 4 (GPX4) and endogenous lipophilic antioxidants such as ubiquinone and vitamin E. Deficienci...

🚨Preprint alert 🚨

We identify riboflavin (vitamin B₂) as a key modulator of ferroptosis sensitivity via stabilizing FSP1 & recycling lipid-soluble antioxidants.

www.biorxiv.org/content/10.1....

pls check @olzmannlab.bsky.social

www.biorxiv.org/content/10.1...

#ferroptosis #FSP1 #antioxidants

🌟 Save the Date: CheMento geht in die nächste Runde! 🌟

Anfang 2026 startet die 7. Runde des GDCh-Mentoringprogramms.

🗓️ Bewerbungsphase für Mentees: 1. September bis 15. Oktober 2025

Weitere Informationen findest du unter: www.gdch.de/mentoring

Tour with my research group yesterday at the Natural History Museum in Berlin! With T. rex skull in the back!
@farzinsohraby.bsky.social

thanks!
😁

This paper is now accepted at JPC Letters!
pubs.acs.org/doi/10.1021/...
@unisyscat.bsky.social @tuberlin.bsky.social
#compchem

PhD Research Fellow in protein bioinformatics  (282926) | University of Bergen Job title: PhD Research Fellow in protein bioinformatics  (282926), Employer: University of Bergen, Deadline: Tuesday, July 15, 2025

Open PhD position in my group: protein bioinformatics and protein-lipid interactions. Competences required: experience with protein bioinformatics, good programing skills, machine learning, interest for beautiful protein structures! Deadline: Aug 1st 2025. Official info => tinyurl.com/LTPbioinfo

Postdoc opportunities with @bedcatalysis.bsky.social, Ali Lennox and yours truly coming up soon, PhDs to follow. #ChemSky #CompChemSky #ChemJobs #UKChemJobs