@allatad.bsky.social @allatad.bsky.social 
Saber Darabi @saberdarabi.bsky.social Ph.D in Electrical Engineering, AI-native Power & Energy Researcher
Andrey Alekseenko @al42and.bsky.social Based at KTH Royal Institute of Technology, working on the fine art of making GROMACS fast and portable, hopefully without breaking everything.
Niccolò Di Eugenio @niccolodieugenio.bsky.social PhD student in Physics @PoliTo | Visiting Researcher @mpip-mainz.mpg.de | Machine Learning Potentials for Radiation Damage in High-Temperature Superconductors | Fallout PipBoy Programmer |
Chemical Biology Resources @chembl.bsky.social The Chemical Biology Resources team at EMBL-EBI provides free resources supporting drug discovery and handling small molecules in biological databases.
@atravitz.bsky.social @atravitz.bsky.social 
rOpenSci @ropensci.org Transforming science through open data, software & reproducibility
https://ropensci.org
https://r-universe.dev/
Wojtek Treyde @wtreyde.bsky.social PhD student at the University of Oxford
💻 Computational chemistry & ML for drug discovery 💊
Previously Columbia & Heidelberg
Emilio Gallicchio @emiliogallicchio.bsky.social Professor of Physical Chemistry at Brooklyn College. Binding free energy models for structure-based drug design.
Richard Copley @rcply.bsky.social
biomolecules and non-bilaterians
Kate Beckham @kshbeckham.bsky.social Royal Society University Research Fellow | NUAcT Fellow @ Newcastle University
Investigating mycobacterial transport systems
#structuralbiology #microbiology
Instagram @kshbeckham
lab website : https://beckham-lab-newcastle.github.io/
Mark Hahnel @hahnel.org Figshare Founder
Open Source for Science Fund @os4science.org The Open Source for Science Fund is a multi-donor fund by Renaissance Philanthropy dedicated to sustaining and evolving the open source software stack that underpins science.
Thea K. Schulze @tkschulze.bsky.social Postdoc, Biomolecular Simulation, MRC Laboratory of Molecular Biology
Rosana Collepardo @rcollepardo.bsky.social Professor of Computational and Molecular Biophysics at Cambridge University. We work on multiscale modeling of chromatin and biomolecular condensates. From Mexico City 🇲🇽. Mum of two (She/Her)
James Scott @dftheodicy-jscott.bsky.social Computational Chemist/ Chemical Physicist.
Currently Postdoc @ Kyoto University Packwood Group.
Ron Cvek @roncv.bsky.social PhD @ Oxford | Cheminformatics & Computational Chemistry
Mala Radhakrishnan @atomicromances.bsky.social Chemistry Poet (and Professor). Author of _Atomic Romances, Molecular Dances_ and _Thinking, Periodically_. Computational Biophysical Chemist, Wife, Mom, Friend. I love Chemistry so much I'm made up entirely of atoms and molecules!
Johannes Margraf @jtmargraf.bsky.social All day I dream about science!
Computational chemistry, machine learning, electronic structure.
https://margraf.uni-bayreuth.de
SBGrid Consortium @sbgrid.bsky.social Harvard-based consortium curating structural biology (CryoEM Crystallography NMR Tomography) software, hosting educational webinars, supporting reproducibility, validation, reprocessing of data, & access to scientific resources sbgrid.org / biogrids.org
Evan Spotte-Smith (they/them) @ewcss.info Ad Astra Fellow, Asst. Prof. of Digital Chemistry, @ucddublin.bsky.social |
Editor, @joss-openjournals.bsky.social |
Personal: ewcss.info |
Research group (@coreacter.org): CoReACTER.org |
ORCID: orcid.org/0000-0003-1554-197X |
All opinions mine
Michal Krompiec @mkrompiec.bsky.social Scientist & research manager. Currently Tech Staff Member at cusp.ai. Interested in computing, physics & chemistry, history and politics. Opinions are mine and may not reflect the position of my employer.
Dr Nadal @laiavilanadal.bsky.social what is the verb here? Writer & reader of papers @UofGChem @UofGlasgow 🐥 mostly science, some chemistry, biochemistry & feminism. I’m a Catalan. Si hi ha xoriço, no és🥘 #Firstgen ☮️
UK Research Integrity Office (UKRIO) @ukrio.bsky.social An independent charity supporting the research community to uphold the highest standards of integrity. Our work promotes research that is rigorous, trustworthy, and of benefit to society.
🔗 https://ukrio.org/
LUMEN @lumen-eu.bsky.social Funded by @Horizon Europe as an #EOSC- project launching a new era of cross-disciplinary collaboration in #Maths, #SSH, #ESS, and #MD🚀
OpenBind @openbind.bsky.social OpenBind is building the world’s largest open-access dataset of drug–protein interactions to speed up new treatments. Through cutting-edge science and open collaboration, we power AI tools for structure-based drug design – free for all.
Felix Pultar @pultar.bsky.social Senior Research Scientist @ Microsoft Research | PhD and postdoctoral studies @ ETH Zurich.
Jess White @jessbwhite.bsky.social Current: Tri-I CBM student in @jchodera@bsky.social and Wesley Tansey labs
Previous: SWTX | OrbiMed | WeillCornellGS | BofAML | Penn | Andover
Employer-mandated disclaimer: choderalab.org/disclaimer
Wei-Tse Hsu @weitse-hsu.bsky.social - Postdoc in Drug Design at Oxford Biochemistry (Biggin Lab).
- Ph.D. from the Shirts Group at CU Boulder.
- Keen on compchem, deep learning & education.
- Rookie runner.
- Originally from Taiwan.
- Check my MD tutorials: https://weitsehsu.com/
Kiarash Jamali @kjamali.bsky.social Group Leader at the Generative Biology Institute, EIT, Oxford, UK. Researching machine learning approaches applied to biology, specifically protein design. Lab website: https://jamalilab.com
Kihara Laboratory @kiharalab.bsky.social Bioinformatics, protein modeling, cryoEM, drug screening, function prediction. Daisuke Kihara, professor of Biol/CS, Purdue U. https://kiharalab.org/ YouTube: http://alturl.com/gxvah 
Achira @achira-ai.bsky.social Achira is building atomistic foundation simulation models to power the future of drug discovery.
http://achira.ai
Oliver Beckstein [he/him] @orbeckst.bsky.social Computational biophysicists at Arizona State University; MDAnalysis (@MDAnalysis.bsky.social) developer. Opinions my own.
Research Group: https://becksteinlab.physics.asu.edu/
MDAnalysis: https://www.mdanalysis.org/
David K Smith @professor-dave.bsky.social York academic, chemist, gay widower, and (now) single adoptive Dad. Science, education, politics, life. Views personal. Award-winning food writer. (He/him) 🏳️🌈
Latest Cookbook: https://www.amazon.co.uk/dp/1739967038
Dmitry Ghilarov @dghilarov.bsky.social Cryo-EM ❄️🔬 | Molecular machines & mechanisms 🧬 | Associate professor @oxfordbiochemistry ghilarovlab.com
Agnes Noy @agnesnoy.bsky.social Professor at the University of York. DNA, protein-DNA, biophysics, modeling, supercoiling, and much more
EU Science, Research & Innovation @scienceinnovation.ec.europa.eu The EU channel for scientists & researchers: opportunities to fund your ideas, updates from EU-funded science, and scientific resources you can use in your work.
Qubit Pharmaceuticals @qubit-pharma.bsky.social Bringing unparalleled #accuracy and precision to #drugdiscovery and design, using #quantumphysics to develop life-changing treatments for major diseases.
Visit our website: https://www.qubit-pharmaceuticals.com/
Alexandrova Lab @alexandrovalab.bsky.social A group of computational chemists at UCLA. We study catalysts, materials, and complex (bio)molecular systems (and make them better!).
Student-run account.
https://alexandrova.chem.ucla.edu/
Istanbullulab @istanbullulab.bsky.social Medicinal chemistry lab @IKCU, Faculty of Pharmacy, Izmir.
Drug discovery studies; design and synthesis new compounds as antileishmanial, antibacterial, anticancer, antiparasitic, FABPi, TYK2i
@istanbulluh.bsky.social
@huseyinkosker.bsky.social
UK-QSAR & Cheminformatics Group @ukqsar.bsky.social We organise two one-day meetings per year in the UK, and always free to register.
The #UKQSAR & #Cheminformatics Group is for scientists interested in approaches to #CompChem #DrugDesign #MedChem #BigData #DataScience #RealTimeChem
https://ukqsar.org
Elizabeth A Lopes @elillopp.bsky.social Early-career researcher | Medicinal Chemist | TLR Immunomodulation | Vaginal Dysbiosis | Drug Discovery
Shifting and expanding research focus toward Women’s health
Committed to meaningful translational impact
Free Energy Workshop 2025 @feworkshop.bsky.social Organizing the largest workshop concerning Free Energy calculations within the United States.
Microbes in Health and Disease @mhd-newcastle.bsky.social Research Theme at Newcastle University
Investigating microbial interactions in human hosts
https://www.ncl.ac.uk/medical-sciences/research/research-themes/microbes-in-health-and-disease/
Zhaoyang Wang @zhaoyangw.bsky.social Researcher | Agentic AI Foundation Models, Bayesian Optimization, Reinforcement Learning, and AutoML. Uni of Birmingham.
Share the latest AI news. https://www.linkedin.com/in/zhaoyang-w-4995b5269/
Peter Škrinjar @peterskrinjar.bsky.social PhD student at @biozentrum.unibas.ch.
Janani Durairaj (Jay) @ninjani.bsky.social Deep learning for protein structure, interactions and design. University of Lausanne
https://pickybinders.org
Seán Kavanagh @kavanaghsean.bsky.social https://sam-lab.net
Computational chemist, physicist, material scientist? Who knows...
Asst Prof in Simulation of Energy Materials at the University of Cambridge (Chemistry)
Formerly Environmental Fellow @harvard.edu
Andrea Dimitracopoulos @andrea.dimitracopoulos.me Co-Founder & Product Lead at DeepMirror | Empowering Scientists with Transformative Products | PhD in Physics & Biology
Miranda Lynch, PhD @mirandalynchphd.bsky.social Quantitative scientist working in mathematical modeling, structural biology, metalloproteins, imaging, image analysis. My cat is named Professor Bounds. Pronouns: she/her. Views here are just me.
Journal of Open Source Software @joss-openjournals.bsky.social The Journal of Open Source Software is a developer friendly, diamond open access journal for research software packages.
Committed to publishing quality research software with zero article processing charges or subscription fees.
https://joss.theoj.org/
@imagdau.bsky.social @imagdau.bsky.social 
CoSeC - Computational Science Centre for Research Communities @cosec-ukri.bsky.social The Computational Science Centre for Research Communities (CoSeC) supports the advancement of scientific research by developing and strengthening software to analyse and solve increasingly complex problems in multiple disciplines.
Jose Jimenez-Luna @jjimenezluna.bsky.social Senior researcher @msftresearch.bsky.social - views my own | ∇⌬ | De sevillanas manners 💃
Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com Senior Chemøinformatician at Merck | Postdoc@Broad Institute of MIT and Harvard, Cambridge(MA) | PhD@University of Cambridge(UK) | AI, Image Analysis, bioML, -omics data, and Cell Painting for drug discovery. srijitseal.com/tools
Chi Kit Ng @chikitng.bsky.social 👨💻PhD candidate in the Cole Group @colegroupncl.bsky.social
💊Structure-based & Computational Drug Discovery
📍Newcastle University, Newcastle upon Tyne, UK
@hannahturney.bsky.social @hannahturney.bsky.social 
NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social Using quantitative, data-driven approaches to make synthetic chemistry more predictable. Phase II CCI #NSFFunded
🌐 https://ccas.nd.edu/
📷 https://www.instagram.com/nsf_ccas/
Matthew O'Meara @maom.bsky.social Assistant Professor at UMich with a focus on computational pharmacology (he/him)
Chenggong惠成功 @chenggonghui.bsky.social Postdoc in deGroot Lab in MPI, Göttingen
Maria Carlos Oliveira @mariacoliveira.bsky.social 🔬 MSc. in Biochemistry
🎨 Working on Visual Science Communication: Science Illustration, Infographics and Data Visualization
mariacarlosoliveira.com
Paola Gori Giorgi @paolagorigiorgi.bsky.social Computational/Theoretical/Mathematical Chemistry | Electrons | Density Functional Theory | presently at Microsoft Research AI for Science
Tom Smith @bichemicalbromance.bsky.social Research Scientist @ Indicatrix Crystallography blindly muddling about with crystallisation, automation, and software.
Producer of artisan seg-faults.
They/Them
Rohini Saha @rohinisaha.bsky.social Computational Chemist. PhD. Molecular modeling. DFT. Organometallics. Catalysis. Coordination Chemistry.
Jonte Hance @jonterhance.bsky.social Senior Lecturer (Assoc Prof) in Weird Quantum Stuff at Newcastle University (they/he) | queer, autistic academic | http://jontehance.com
Joe Zuntz @joezuntz.bsky.social Professor of Cosmology at the University of Edinburgh.
Andrew Porter @retropz.bsky.social Research Integrity and Training Adviser at the Cancer Research UK Manchester Institute
Interested in improving #ResearchIntegrity & #ResearchCulture with training, #TeamScience & promoting #OpenResearch
https://orcid.org/0000-0002-3353-7002
@openadmet.bsky.social @openadmet.bsky.social 
Jeff Guo @jeff-guo.bsky.social PhD student at EPFL working on generative molecular design | Previously Microsoft AI4Science and AstraZeneca
Esther Heid @esther-heid.bsky.social Assistant professor for machine learning, deep learning, and AI for chemistry at TU Wien. Programmer, scientist, and puppy-enthusiast
@ella-maru.bsky.social @ella-maru.bsky.social 
FutureHouse @futurehousesf.bsky.social Philanthropically-funded moonshot building semi-autonomous AI to accelerate the pace of scientific discovery in biology.
San Francisco, CA
Oxford Protein Informatics Group (OPIG) @opig.stats.ox.ac.uk Research group led by Charlotte Deane, based in the Department of Statistics at the University of Oxford.
https://opig.stats.ox.ac.uk/
Ben Wetherall @wetherall.bsky.social Fertility & Cell-Cycle scientist 🥚🔬
Research Associate with @SuzanneMadgwick.bsky.social
NCL UK
H3D Foundation @h3dfoundation.bsky.social The H3D Foundation enables and unlocks the potential for sustainable drug discovery and development across Africa.
Sarah Rice @grainofscience.bsky.social 🇪🇺 Genetics and Epigenetics
Osteoarthritis Researcher 🎩
Versus Arthritis Career Development Fellow.
Newcastle University
research.ncl.ac.uk/ricelab
Cells, Genes and Molecules - Newcastle @cgm-newcastle.bsky.social Bioscientists investigating life at the cellular, genetic, epigenetic, and molecular levels in health and disease. Research Theme in the Faculty of Medical Sciences, Newcastle University.
Matteo Degiacomi @matteodegiacomi.bsky.social Reader at the University of Edinburgh, using molecular dynamics and machine learning to study protein structure and assembly.
Jordan Shivers @jordanlshivers.bsky.social computational soft matter & biological physics
jordanshivers.github.io
Kelly Chibale @kellychibale.bsky.social Professor of Organic Chemistry and Neville Isdell Chair in African-centric drug discovery & development at University of Cape Town. Editor-In-Chief at ACS Medicinal Chemistry Letters
Martin Buttenschoen @buttenschoen.uk Interested in small molecule drug design.
Garrett M. Morris @garrettmm.bsky.social Physicochemical deep learning, protein-ligand docking and scoring, computer-aided drug discovery and design, cheminformatics. All views my own. @morrislab@fediscience.org 🏳️🌈🇪🇺
@arushig14.bsky.social @arushig14.bsky.social PDRA @bessettatiana.bsky.social, INSA Rouen
PhD @hopkinsonlab.bsky.social, Newcastle University, UK
Chemist, Harry Potter enthusiast, Bookworm
@physicsoflifeuk @physicsoflifeuk.bsky.social Welcome to the UK Physics of Life network, a vibrant, community-driven collaboration of scientists from the physical and life sciences. For more information, visit our webpage: https://www.physicsoflife.org.uk/
Mark Tuckerman @grouptuckerman.bsky.social We perform research in theoretical chemistry, specifically classical and quantum statistical mechanics, mathematical approaches, and machine learning methods applied to condensed phases.
@yuanqingwang.bsky.social @yuanqingwang.bsky.social 
Anthony Nash PhD @anthonyc1nash.bsky.social Computational Chemist. Theoretical Biophysicist (physics-based modelling). Protein Dynamics. Unconventional Computing. Metalloproteases. 
Lucy Vost @lucyvost.bsky.social PhD student @OPIGlets working on ML methods for small molecule drug design
Andrew S. Rosen @andrewrosen.bsky.social Assistant Professor at Princeton. Quantum-chemical engineer and materials designer.
https://rosen.cbe.princeton.edu
Larry Miller, PhD @larrymillerphd.bsky.social Biochemist 🧪| Helping Life Scientists & Sci Communicators Translate Expertise into Career Opportunity | UCLA PhD + NIH Alum | Pharma R&D @GSK + @AstraZeneca 💊 | #SciComm Director ✍️|Career Coach | Star Trek | Sherlock Holmes | 🎹 | https://larrymillerphd.com
Drugs for Neglected Diseases initiative (DNDi) @dndi.org International non-profit developing safe, effective, and affordable treatments for the most neglected patients.
Journal of the American Chemical Society (JACS) @jacs.acspublications.org Research, news, and information from the Journal of the American Chemical Society: pubs.acs.org/JACS
Hung Nguyen @tienhungf91.bsky.social Assistant Prof @UBChemistry | Computational modeling of RNA structure and folding, intrinsically disordered proteins and phase separation | BioSimLabUB.github.io
@danihares.bsky.social @danihares.bsky.social Computational Chemist @ Francis Crick Institute. #WomenInSTEM
📍 London, UK.
Ilia Igashov @igashov.bsky.social PhD student at LPDI, EPFL 🇨🇭
AI & Structural Biology
Arne Schneuing @rne.bsky.social PhD student @EPFL 🇨🇭
ML & computational biology 🤖🧬⚛️
Thomas Froitzheim @thfroitzheim.bsky.social Theoretical chemist in the @grimmelab.bsky.social working on semiempirical methods and excited states
N8 CIR @n8cir.bsky.social We are a programme supporting researchers and academic professionals at N8 Universities
Follow for free training and community events in machine learning, digital humanities, and digital health
https://n8cir.org.uk/
Ernest A-Williams @ernestchemist.bsky.social Scientist in Drug Discovery | Drug hunter | Previously: Postdoc @Novartis | Reimagining drug discovery with computers #CASFutureLeaders ‘22