Ariane Nunes Alves
Computational biochemist (ligand binding kinetics, crowding)
Junior group leader at the Technical University Berlin
Associate editor at the Journal of Chemical Information and Modeling
Brazilian in Germany
- The work from @apoorvam.bsky.social, Mariona, Max, Chiara and me elucidating the role of molecular glues in stabilizing water-mediated hydrogen bonds is now out at ChemPhysChem! #compchem dx.doi.org/10.1002/cphc...
- 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
- Reposted by Ariane Nunes AlvesI'm excited to open the new year by sharing a new perspective paper. I give a informal outline of MD and how it can interact with Generative AI. Then, I discuss how far the field has come since the seminal contributions, such as Boltzmann Generators, and what is still missing
- Reposted by Ariane Nunes AlvesAre you interested in any aspect of molecular chemistry? Come and joins us for the first Groningen Molecular Chemistry Symposium (GroMoChem): gromochem.web.rug.nl We have an excellent line-up of speakers, covering a broad range of topics. Additionally, if you are within 4 years of […]
- We had a guest in the lab today, Friederike Wunsch! Thanks for the visit and the nice exchange about MD simulations, GPCRs and all the things in between! #compchem With @farzinsohraby.bsky.social
- Reposted by Ariane Nunes AlvesExciting news! We have a new website: omsf.io/alchemistry Your one-stop shop for everything related to our conference community. 🎉 BTW, registration is now open, so head over to secure your spot! We'll be sharing updates and details about the event. Bookmark it as there's plenty more to come!
- Reposted by Ariane Nunes AlvesLatin America does not belong to the United States.
- Reposted by Ariane Nunes AlvesNão há desenvolvimento sem Ciência, e não há Ciência sem bolsistas de pós-graduação, os jovens que produzem a maior e melhor parte das descobertas científicas. Cortar verbas do @cnpq-oficial.bsky.social e CAPES é dizimar nosso futuro!
- Reposted by Ariane Nunes AlvesTake advantage of this fantastic opportunity to become part of the SCALE community! Several professorships and group leader positions are available at Goethe University and FIAS. We are looking for professors in the fields of molecular microbiology, cellular biochemistry, and molecular biochemistry.
- ⏰Call for Applications - Join Our Team and Help Shape Our Cluster @goetheuni.bsky.social and the Cluster of Excellence SCALE - Subcellular Architecture of Life are seeking 3 highly motivated scientists to join a vibrant and innovative research community on Campus Riedberg. Share with your network!
- Reposted by Ariane Nunes Alves
🚨 Postdoctoral Opportunity for Female Scientists🚨 The University of Vienna is awarding at least 20 fully funded 4 year postdoctoral positions to outstanding female scientists Interested? Get in touch via direct message careers.univie.ac.at/en/postdoc/e... #MicroSky 🧪 #PostDoc @univie.ac.at - All I want for Christmas is your feedback in our preprint! Happy to share work from Daniil Lepikhov, Laura Sandner and me, where we show that including information from the enzyme-substrate interaction interface in deep learning models can improve the prediction of Michaelis constants. #compchem
- Preprint: doi.org/10.26434/che... Code: github.com/DanLep97/AS4Km
- End-of-year excursion of my research group to Magdeburg! with @apoorvam.bsky.social
- Bolsonaro preso! Grande dia!
- Reposted by Ariane Nunes AlvesELLIS 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...
- Reposted by Ariane Nunes AlvesI 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...
- Reposted by Ariane Nunes AlvesVery 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
- Reposted by Ariane Nunes Alves
- In Shenzhen (China) for the SMART Symposium in #compchem.
- Reposted by Ariane Nunes AlvesIf 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
- Reposted by Ariane Nunes AlvesLol the Nobels can't even acknowledge women's contribution to discovery. But sure let's acknowledge The Machines.
- Reposted by Ariane Nunes AlvesJoin 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
- Reposted by Ariane Nunes Alves📢 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...
- Reposted by Ariane Nunes AlvesWe 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
- Reposted by Ariane Nunes AlvesPlease 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...
- Reposted by Ariane Nunes AlvesOct 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. 🧪
- Bolsonaro condenado! Grande dia pra democracia brasileira! 🎉🎉
- Reposted by Ariane Nunes AlvesVery 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-...
- Great book! Explains a lot about the toxic positivity that I see in other social medias.
- Reposted by Ariane Nunes AlvesExciting 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...
- Reposted by Ariane Nunes AlvesWhere's the best place to advertise a (computational) postdoc position? (asking for a friend...) #chemjobs #chempostdocs
- Reposted by Ariane Nunes Alves🚨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
- Reposted by Ariane Nunes Alves🌟 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
- This paper is now accepted at JPC Letters! pubs.acs.org/doi/10.1021/... @unisyscat.bsky.social @tuberlin.bsky.social #compchem
- New manuscript from my group! @farzinsohraby.bsky.social and I investigated H2 binding to / unbinding from [NiFe] hydrogenases using unbiased MD simulations. (1/3) @unisyscat.bsky.social @tuberlin.bsky.social #compchem doi.org/10.26434/che...
- Reposted by Ariane Nunes AlvesOpen 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
- Reposted by Ariane Nunes AlvesPostdoc opportunities with @bedcatalysis.bsky.social, Ali Lennox and yours truly coming up soon, PhDs to follow. #ChemSky #CompChemSky #ChemJobs #UKChemJobs
- Happy to share that the work by Valerij Talagayev, Gerhard Wolber and me using tauRAMD to characterize unbinding paths of TLR8 agonist and antagonists was accepted at JCIM! (1/3) #compchem pubs.acs.org/doi/10.1021/...
- We characterized for the first time paths for agonist and antagonist dissociation from the Toll-like receptor 8. Two paths were found. Interestingly, some ligands have clear path preferences: the agonist uses only the external path, and the cationic antagonists use only the internal path. (2/3)
- This can have major consequences for drug design: the internal unbinding pathway points toward the cell membrane, so this path may increase the chances of protein–ligand rebinding due to the presence of the membrane as a barrier for free diffusion of the ligand. (3/3)
- Reposted by Ariane Nunes AlvesThe 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
- Reposted by Ariane Nunes AlvesA great group of people right here!!! And they’re recruiting a new postdoc (deadline in 1 week), don’t miss this opportunity to apply to join Simon’s team at Chalmers 🤩
- PhD defense at the Humboldt University today.
- Reposted by Ariane Nunes AlvesAre you studying biophysical phenomena @interfaces ? Then check-out our newest toolbox doi.org/10.1016/j.bp..., featuring membranes and biopolymers (basic+advanced) analyses in 2D! 🫓 🏄 🦠🧬🧶 🪢Awesome Collab with @vmonje.bsky.social 's group! Video intro HERE!
- Our pre-print is officially published! Looking fwd to hearing your feedback on 2Danalysis, a Python toolbox for the analysis of biomolecular interactions at the membrane interface in 2D. Exciting collaboration with @gocompmodeling.bsky.social 10.1016/j.bpj.2025.05.026ith
- My PhD student @apoorvam.bsky.social will be in the EBSA meeting in Rome next week to represent our lab. Go check her poster about the multi-scale method she is developing to simulate the bacterial cytoplasm.
- Reposted by Ariane Nunes Alves🚨🚨🚨 Preprint alert from Yennamalli Lab! 🧵“Your body attacking bread isn’t poetic—it’s celiac disease. And India is ignoring it.” A preprint on the enzyme at the heart of this silent epidemic: TG2 (transglutaminase 2)👇 1/8 biorxiv.org/content/10.1... #CeliacIndia #TG2
- My PhD student Daniil Lepikhov delivered a great talk last Friday about his results in benchmarking diffusion models for protein-ligand complex structure prediction at the annual retreat of his graduate school, BIG-NSE. #compchem
- Reposted by Ariane Nunes AlvesVisiting the University of York till the end of June. If anyone in the UK likes to chat about AI/ML in chemistry/ChemE, green chemistry, flow chemistry, or show me around their lab; I would love to connect and meet up!
- New manuscript from my group! @farzinsohraby.bsky.social and I investigated H2 binding to / unbinding from [NiFe] hydrogenases using unbiased MD simulations. (1/3) @unisyscat.bsky.social @tuberlin.bsky.social #compchem doi.org/10.26434/che...
- We observe path symmetry for binding and unbinding, and we propose the used of the pathway probabilities presented as a benchmark for enhanced sampling methods which investigate protein-ligand binding. (2/3)
- We also observe that the main bottleneck for ligand binding can shift between two states with different bottleneck widths, a feature which can be exploited to modulate the access of small molecules to the catalytic site of [NiFe] hydrogenases. (3/3)
- Lunch with my group today to say goodbye to Laura (off to a PhD in Belgium) and to welcome Chiara and Philipp!
- Reposted by Ariane Nunes AlvesWe’re accepting applications for our Accelerator Awards. This opportunity aims to support researchers of Black, Bangladeshi and Pakistani heritage in the UK to undertake activities that help them build a stronger profile to make successful career transitions within academia. Find out more ⤵️
- Reposted by Ariane Nunes AlvesWe’re looking for diverse teams, combining mental health, data science and lived experience expertise. And we’re particularly interested in research in low- and middle-income countries. Applications are open now. Find out more ⤵️ wellcome.org/grant-fundin... [3/3]
- Reposted by Ariane Nunes Alves📣 🥳 🧑💻 Our department is hiring: Tenure-Track Assistant Professor / Associate Professor in Bioinformatics at Aarhus University, Denmark Deadline June 1st Thanks for sharing! mbg.au.dk/en/news-and-...
- Reposted by Ariane Nunes AlvesOpportunity for computational chemist at Vertex (Oxford UK) ref: REQ-24796 | closing: 31-May-2025 #CADD #CompChem #cheminformatics #UKChemJobs #ChemJobs #chemsky 🧪 vrtx.wd501.myworkdayjobs.com/Vertex_Caree...
- Pint of science in Berlin! pintofscience.de/events/berlin
- Reposted by Ariane Nunes AlvesWelcoming our first group member that is not made of flesh! El Agente! An AI agent for quantum chemistry. Don’t forget to pre-register for our cloud release slated for a few months from now. See thread below. #compchem #compchemsky #chemsky #chemistry #ai #science Please re-share
- We’re excited to welcome a new member to the Matter Lab: El AgenteQ Specialty: Quantum Chemistry Operating mode: 24/7. No coffee. No ego. Just results and electrons. Contributions: arxiv.org/abs/2505.02484 [1/6]
- Reposted by Ariane Nunes AlvesPhD position in Bergen on MD+NMR of oligosaccharides with Markus Miettinen, an excellent supervisor. DL: June 1st. www.jobbnorge.no/en/available...
- Reposted by Ariane Nunes AlvesFinally, we're recruiting! If you'd like to do a PhD using NMR structures to study the dynamics of a metalloenzyme, then you're in luck! Come to Warsaw for this project, in collaboration with Simone Ciofi-Baffoni's group at CERM, Florence: ibb.edu.pl/app/uploads/...
- Reposted by Ariane Nunes Alves📣 The Journal of Medical Microbiology is looking for Editors for the Antimicrobial Resistance section! No prior editor experience required, so it's a great first gig for an ECR. And you get subsidised attendance at the annual meeting. Open to applicants worldwide 🌍 @microbiologysociety.org
- Reposted by Ariane Nunes AlvesThe FEBS | EMBO Women in Science Award aims to highlight the major contributions made by female scientists to #LifeSciences research. Winners of the award are inspiring role models for future generations of #WomenInScience Nominate a scientist by 15 May: www.embo.org/the-embo-com... 🧪
- Reposted by Ariane Nunes AlvesPlease share: 2 open PhD positions in theoretical chemistry starting asap in our ERC Synergy 2DPolyMembrane on Ion transport in atomically thin 2D polymer & graphene based membranes Deadline 30.4. www.verw.tu-dresden.de/StellAus/ste... #phdjobs #chemsky #chemjobs #phdlife #PhDposition 🧪 #compchem
- Reposted by Ariane Nunes AlvesA colleague at Stanford’s business school used The Stanford Daily to argue—poorly—against DEI. The piece was riddled with historical errors and left one searching for fact, so I broke my public writing hiatus to respond. I hope you’ll read and share the piece. stanforddaily.com/2025/04/22/w...
- Reposted by Ariane Nunes AlvesDeutschrap wenn Wissenschaft zu Hardcore ist taz.de/Reyhan-ahin-...
- Reposted by Ariane Nunes AlvesMy lab and Chuck Farah's at the University of São Paulo (USP) are seeking a postdoc to join an exciting project focused on applying structural biology to novel and unexplored targets in antibiotic discovery.
- Reposted by Ariane Nunes AlvesOur lab is hiring 1 PhD and 1 Postdoc to study the mechanism of lipid transport using computational methods (Molecular Dynamics, AI). Fully funded by @snsf-ch.bsky.social for 4 years, with amazing collaborators and excellent life and working conditions. Apply by email. Please share and repost!
- I had the pleasure to give a talk at Unicamp yesterday! lovely to discuss science in Portuguese in my home country. 🥰
- Reposted by Ariane Nunes AlvesSpread the news! Grants available to recruit scientists from outside of Europe to Sweden 🇸🇪 🧠 Please re-post.
- Reposted by Ariane Nunes AlvesWe are searching for PostDocs! If you are interested in Bayesian optimization, generative AI & lab automation, please take a look! jobs.boehringer-ingelheim.com/job/Ingelhei... jobs.boehringer-ingelheim.com/job/Ingelhei... jobs.boehringer-ingelheim.com/job/Ingelhei... #chemjobs #postdoc #chemsky
- Reposted by Ariane Nunes AlvesMy very first CECAM workshop in Lausanne is now over! 🤩 Pretty intense week. I did not have a chance to see a lot of Lausanne. I made a few pictures just now and at the lake close to the university. And of some of our speakers!
- Reposted by Ariane Nunes Alves⏰ Two weeks left to register for our Benzon Symposium on Protein structure prediction and design 🧶🧬🖥️ Meeting will take place in Copenhagen 🇩🇰 on Sept. 1–4, 2025, and will feature an amazing list of speakers 👨🔬👩🔬👩💻👨💻 Submit your application via: benzon-foundation.dk/benzon-sympo...
- Reposted by Ariane Nunes AlvesNada como o gosto de "nós devemos nos preocupar menos com direitos humanos", ESCRITO EM ALEMÃO, pela manhã.
- Reposted by Ariane Nunes AlvesLess than a month left to submit your Berni J. Alder CECAM Prize nomination(s)! ➡️ www.cecam.org/submit-nomin...
- Nominations for the 2025 Berni J Alder CECAM Prize are open! Since 1999, this prize honors scientists who have made outstanding contributions to #ComputationalScience in the fields explored by CECAM. The call will close on March 31, 2025 ➡️ www.cecam.org/submit-nomin...
