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/
Chemical Science @chemicalscience.rsc.org Flagship journal for @rsc.org. Open access, all topics in chemistry. chemicalscience-rsc@rsc.org 🌐 Website: rsc.li/chemscience
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
Paolo De Los Rios @paolodelosrios.bsky.social Biophysicist/Statistical physicist, Protein Quality Control (chaperones galore), energy-driven processes in the cell, machine learning/AI for proteins, and origins of life @EPFL, Lausanne.
Opinions are mine.
#SempreForzaToro
AITHYRA Research Institute of the Austrian Academy of Sciences @aithyra.bsky.social AITHYRA is a new dynamic research institute for biomedical AI in Vienna. AITHYRA seeks to build Europe’s premier institute for AI-driven biological and medical research, uniting computer scientists, engineers, and biologists in a collaborative environment.
Jan Řezáč @jrezac.bsky.social Computational chemist at @iocbprague.bsky.social
Hugh Burton @hughburton.com Theoretical chemist studying the quantum properties of molecules.
@royalsociety.org University Research Fellow at @uclchemistry.bsky.social.
Previously @downingcollege.bsky.social and @newcollegeoxf.bsky.social.
www.hughburton.com | x.com/HughGABurton
Vanni Lab at UNIFR, Switzerland @labvanni.bsky.social Computational biophysics and other amenities...
"More thinking and less pipetting"
Mark Levin @levinchem.bsky.social Professor of Chemistry
University of Chicago
Single-Atom Skeletal Editing
(Interspersed with doomposting and AI skepticism)
Husband, Dad, Crossword Addict
http://levingroup.uchicago.edu
Free Energy Workshop 2025 @feworkshop.bsky.social Organizing the largest workshop concerning Free Energy calculations within the United States.
Siewert-Jan Marrink @cg-martini.bsky.social Martini lover.
Shaken, stirred, or self-assembled.
https://cgmartini.nl/
Adrian Hill @adrianhill.de PhD student at @bifold.berlin, Machine Learning Group, TU Berlin.
Automatic Differentiation, Explainable AI and #JuliaLang.
Open source person: adrianhill.de
Joe Greener @jgreener64.bsky.social Computational chemist/structural bioinformatician working on improving molecular simulation at MRC Laboratory of Molecular Biology. jgreener64.github.io
BIFOLD Berlin Institute for the Foundations of Learning and Data @bifold.berlin Groundbreaking foundational research in Big Data Management, Machine Learning, and their intersection. #AI #Research
www.bifold.berlin
📰News: www.bifold.berlin/news-events/news
🔑Data Privacy: www.bifold.berlin/data-privacy
@fabiannagel.bsky.social @fabiannagel.bsky.social 
Hanna Siemaszko @scihanna.bsky.social podcasting, science, space, books, volleyball and music - order may change :) Host of the SciLux podcast: https://www.scilux.eu/
Sebastian Dick @semodi.bsky.social Machine learning researcher and engineer @ D. E. Shaw Research. QM and ML force fields.
Sarah Reisman @reiswoman.bsky.social Bren Professor of Chemistry, Norman Davidson Leadership Chair, Caltech
http://reismangroup.caltech.edu/
Valentin Rodionov @arbitraryeffect.bsky.social Chemist. Neurodivergent. Orcophobe. Hand-tool woodworker. Faculty @ CWRU Macro. Founder @intellicat.ai
Nature @nature.com Research, news, and commentary from Nature, the international science journal. For daily science news, get Nature Briefing: https://go.nature.com/get-Nature-Briefing
CECAM @cecamevents.bsky.social Promoting fundamental research on advanced computational methods
@profvlilienfeld.bsky.social @profvlilienfeld.bsky.social 
Böckmann Lab @biomemphys.bsky.social BioMemPhys – Theoretical & Computational Membrane Biophysics, Professor at Friedrich-Alexander University Erlangen-Nürnberg, Germany – loving biomembranes - immunology - immune domains - plasma membranes - molecular dynamics 
Kjell Jorner @valencekjell.com Assistant Professor of Digital Chemistry at @ethzurich.bsky.social. Making chemistry more sustainable within NCCR Catalysis. Views my own.
https://dcl.ethz.ch
https://www.valencekjell.com
Thorben Frank @thorbenfrank.bsky.social Postdoctoral Researcher @ TU Berlin @BIFOLD Berlin | AI for molecular simulations
Mario Barbatti @mbarbatti.bsky.social Professor of theoretical chemistry / molecular physics at Aix Marseille University. Member of Institut Universitaire de France. Newton-X designer.🧪
Stu Cantrill @stuartcantrill.com Husband, Dad, PhD, pedant, former Chief Ed of @natchem.nature.com, now Editorial Director at @NaturePortfolio.nature.com. Wine, chemistry, publishing, words & snark. Views ranty, but all mine. #ContaminatedBlood victim (affected). He/Him
Marcel Swart @marcelswart.bsky.social ▪️P @icreacommunity.bsky.social Prof TheoChem
▪️F @rsc.org
▪️M @acad-euro.bsky.social
▪️E @ica-papers.bsky.social
▪️ORCID: https://orcid.org/0000-0002-8174-8488
▪️🇳🇱 Views my own
▪️Pronouns: he/him/his
▪️Web: @marcelswart.eu
▪️See @spinstatepapers.bsky.social
Per-Ola Norrby @peonor.bsky.social Chemist, husband, father, singer. Sustainability, catalysis, stereochemistry, predictive modeling. Senior Principal Scientist @astrazeneca.bsky.social Gothenburg. he/him
Jean-Philip Piquemal @jppiquem.bsky.social Professor of Theoretical Chemistry @sorbonne-universite.fr & Director @lct-umr7616.bsky.social| Co-Founder & CSO @qubit-pharma.bsky.social (My Views)
https://piquemalresearch.com | https://tinker-hp.org
Ellis Crawford @elliscrawford.bsky.social Scientific Editor, RSC. Views my own.
Background in computational chemistry and education.
Sci-fi, blackgaze, queer horror books, MMOs
Caroline Lynn Kamerlin ☀️ @lynnkamerlin.bsky.social Professor, Georgia Tech Chemistry and Biochemistry. Georgia Research Alliance Eminent Scholar. Senior Editor, Protein Science, Editor-in-Chief, Electronic Structure. Pianist, photographer, foodie, dreamer, mom. She/they. #FirstGen #MENA All views my own.
Martijn Zwijnenburg @zwijcompchem.bsky.social Engineer pretending to be a Computational Chemist working on how light and stuff interact at University College London - husband of @jelfschem.bsky.social - all views are my own 🇳🇱🇪🇺🇬🇧
Christoph Dellago @chhdellago.bsky.social Physicist, professor @univie.ac.at, computational physics, statistical mechanics, machine learning, soft matter, biking, hiking, skiing, *320 ppm. 🇪🇺
Ariane Nunes Alves @anunesalves.bsky.social Computational Biochemist (ligand binding kinetics, crowding)
Lead Researcher at the Brazilian Center for Research in Energy and Materials
Associate Editor at the Journal of Chemical Information and Modeling
Brazilian in Germany
Christoph Jacob @christophjacob.eu Professor for Theoretical Chemistry at TU Braunschweig
http://www.christophjacob.eu
Daniel Frankel @cyberplasm.bsky.social Scientist and engineer. Interested in understanding complex biological systems. Still very interested in the naked mole-rat and ion channels. Recently ex academic. Working in a synthetic biology start up. Loves thermodynamics.
Jan H. Jensen @janhjensen.bsky.social Computational chemist at the University of Copenhagen #compchem
G. Andrés Cisneros @cisnerosres.bsky.social Professor #compbiophys #compchem @UT_Dallas
QM/MM force fields DNA rep./modif., cancer biomarkers, ionic liquids, #SACNAS, views my own, he/él 🇲🇽🇺🇸
Adrian Roitberg @adrianroitberg.bsky.social Tries to pass as a computational chemist. Bostero fanatic. He/Him. Comments are my own and do not reflect my institution.
Francesco Turci @fturci.bsky.social Lecturer in Physics, University of Bristol (UK) 
<Joaquin | Barroso> @joaquinbarroso.bsky.social CompChemist. Baseball fanatic. Casual cyclist. Dad. #CompChem -> https://joaquinbarroso.com
Ganna (Anya) Gryn’ova 🇺🇦 @grynova.bsky.social Associate Professor of Computational Chemistry, University of Birmingham
https://www.grynova-ccc.org/
views my own
Stijn De Baerdemacker @cortogantese.bsky.social The reason why the sky is blue is #quantum. The reason why it is sometimes pink is sunsets. #theochem #xai #qubits #quovadis
Most sunsets observed in #Fredericton 🍁
Emilio Martinez-Nunez @emiliomart.bsky.social Professor of Physical Chemistry
Computational and Theoretical Chemist
https://github.com/emartineznunez/AutoMeKin
Rachel Crespo Otero @rcrespootero.bsky.social Computational Chemist. Associate Professor at UCL. Associate Editor for the Journal of Materials Chemistry C and Materials Advances (RSC).
Peter Knowles @cwantwm.bsky.social Quantum chemist at Cardiff
Miranda-Quintana group @groupquintana.bsky.social RamO(N) Miranda Quintana
Theoretical and Computational chemistry
https://quintana.chem.ufl.edu/
#chemsky #compchemsky
Karel "CaCO3" Berka @krapnik.bsky.social theoretical physical chemist, molecular modeller and chem- and bioinformatician - #AlphaFoldology enthusiast
Palacky University Olomouc, ORCID:0000-0001-9472-2589 #boardgamegeek (tweets my own) #ELIXIRCZ
Dan Gezelter @gezelter.bsky.social Thinks about chemical education, theoretical chemistry, open science, molecular dynamics, and ice. The first “Dr. Who” for the Jmol team, Bagpiper, Dad. Chemistry Professor & Department Chair @ University of Notre Dame. Posts are my own.
Pierpaolo Morgante (He/His) @piermorgante.bsky.social Content development editor @rsc.org focusing on North America. Theoretical chemist. LEGO fan. #DFT #compchem #chemistry #DogsofCompChem #Quantum
Proud member of #ChemSky
Personal+work account (all views my own)
📍Washington, DC metro area
Frank 🎃hex🎃 Vázquez @fxvzquez.bsky.social Theorist, usually chemistry.
Assoc. Prof @StJohnsU Chemistry.
Pronouns: he/him/él
Mexican American. 🇲🇽🇺🇸
Michael Fischer @zeolitemifi.bsky.social Scientist working at the University of Bremen (Faculty of Geosciences)
#mineralogy #crystallography
#zeolites #compchem #adsorption
Cole Group @colegroupncl.bsky.social We are a computational research group at Newcastle University led by #UKRIFLF Dr Danny Cole specialising in atomistic simulations in medicinal chemistry and biology https://blogs.ncl.ac.uk/danielcole/
Alice R. Walker @arwalker.bsky.social Associate professor of computational chemistry at Wayne State University (Detroit). Computational simulations of fluorescent biomolecules. PhD@Cisneros, PD@Martinez #bifurious
Lars Bock @larsvbock.bsky.social Theoretical and computational physicist working on ribosomes and antibiotics - atomistic simulations, statistical physics and ML. Project leader at the MPI for Multidisciplinary Sciences
https://t.co/1ecLGaOjXB 🚴
Janine George @molecularxtal.bsky.social Computational Chemist. 🦀🐍 Scientist at BAM
+ Professor FSU Jena. Only private opinions here.
Last name: German pronunciation. 🏳️🌈 she/they (sie).
@JaGeo on github
Martin Vögele @martinvoegele.bsky.social Computational Biophysicist, Amateur Photographer, History+Language Nerd.
All views my own.
Website: https://martinvoegele.github.io/
Kim Jelfs @jelfschem.bsky.social Professor in Computational Materials Chemistry at Imperial College (she/her).
Fred Pontes @serestranho.bsky.social Ich habe nichts zu sagen!
Postdoc at University of Leeds #computationalchemistry particularly interested in #molecularmodelling, #ionchannels and #antimicrobialresistance #nanopores
queer (he/him) 
Robert M @rmcgibbo.bsky.social Work: GPUs go brrr
Life: with @linmeneguin in Brooklyn
Alex MacKerell @alexmackerell.bsky.social Computational chemistry and biophysics. Empirical force fields, CADD, RNA, carbohydrates, and methods developments including SILCS (site identification by ligand competitive saturation, See SilcsBio LLC) and enhanced-sampling GCMC. And I surf....
Roland Dunbrack 🏳️🌈 @rolanddunbrack.bsky.social Computational structural biologist. Gay, out & proud since 1986. I support transgender & nonbinary people. Video about my LGBTQ+ life in science: https://tinyurl.com/45srzjdw. Views my own, not my employer's.
Bettina Keller @bettinagkeller.bsky.social Theoretical and Computational Chemistry, Professor @FU_Berlin
Chris Oostenbrink @mms-boku.bsky.social Computational chemist at the Institute for Molecular Modeling and Simulation at BOKU in Vienna. 
Justin Lemkul @justinlemkulvt.bsky.social Associate Professor of Biochemistry at Virginia Tech. Comp Chem, CADD, and Drude FF contributor. Opinions my own. Go Hokies!
Max Epstein @donmeps.bsky.social Computational chemist in NYC
Johannes Kästner @johanneskaestner.bsky.social Computational chemistry professor at @unistuttgart.bsky.social simulating reaction mechanisms, atom tunneling, astrochemistry, MachineLearning.
https://www.uni-stuttgart.de/theochem/kaestner
Gerald Monard @gmonard.bsky.social Computational Chemistry & High-Performance Computing.
Former Professor & HPC Center Director.
Now Senior Microsoft Quantum Engineer.
Views are my own.
Vera Krewald @verakrewald.bsky.social Quantum Chemistry at TU Darmstadt
Interested in unpaired electrons and their shenanigans, especially in transition metal complexes, catalysis, electron transfer, magnetism and photochemistry
Martin Rahm @rahmlab.bsky.social Professor of Theoretical Chemistry at Chalmers University of Technology in 🇸🇪 interested in chemical bonding, material prediction, and astrobiology. www.rahmlab.com
Jan Unsleber @nabbelbabbel.bsky.social Researcher and Software Engineer (Theoretical Chemistry, #CompChem, #ChemSky).
Currently: @microsoft.com Quantum 🇩🇰. Formerly: Post-Doc @ethzurich.bsky.social 🇨🇭, PhD @uni-muenster.de 🇩🇪.
Charlles Abreu @charlles.bsky.social Research Scientist @MIT
Former ChemE Prof @UFRJ and Principal Scientist @RedesignScience. #CompChem #ML4Chem #ChemSky
Wojciech Kopec @wojciechkopec.bsky.social Lecturer in Computational Pharmaceutical Chemistry at Queen Mary University of London | Visiting Scientist at the Max Planck Institute for Multidisciplinary Sciences | Computational Electrophysiology & Ion Channels
Poland->Denmark->USA->Germany->UK..?
Jessica Andreani @jessicaandreani.bsky.social Researcher in computational biology / bioinformatics at @i2bcparissaclay.bsky.social 🇫🇷
Protein-protein, protein-RNA & protein-DNA interactions, structure & evolution
ML & DL
Biology of genome maintenance
Women/diversity in science
Personal account- V Alex Ganose @virtualatoms.bsky.social Lecturer in Chemistry at Imperial College London | Uses computers to simulate electrons
@laurenlporter.bsky.social @laurenlporter.bsky.social Investigates shapeshifting proteins with computation and experiment. Tenure-track. Mother of two. Foodie. Yoga lover. Opinions are mine.
Sylvain Gigan @sylvaingigan.bsky.social Prof. Sorbonne Université / @picolablkb.bsky.social / @lkblab.bsky.social | ENS Paris | Interested in Physics, but also imaging, computing, quantum optics and in the beauty and applications of light in general | proud dad & Husband | he/him
Vinay Nair @humblenair.bsky.social Compchemist | Drug Discovery Researcher
All posts my own
Saeed Amirjalayer @samirjalayer.bsky.social Prof. of Computational Chemistry
Heisenberg-Prof. (DFG)
Interdisciplinary Center for Scientific Computing
Heidelberg University
agamirjalayer.iwr.uni-Heidelberg.de
samirjalayer.de
Martin Stoermer @martinstoermer.bsky.social I do Medicinal Chemistry for viral proteases. Ginger cat and golden retriever dad. Football and non-cycling cycling fan. Chronic pain and immune compromised scientist on the slippery slope to retirement.
📍Brisbane, Queensland, Australia
Fabio Lolicato @fabiololicato.com Group Leader at the Heidelberg University Biochemistry Center (BZH)
A computational physicist lost into a biochemistry Lab.
Find me on Mastodon:
@fabiolol@scientificnetwork.de
https://fabiololicato.com
Rommie Amaro @rommieamaro.bsky.social Professor at UC San Diego. Computational biophysics, biology, chemistry. Multiscale modeler. Viruses. Cancer. Co-Director of the Airborne Institute.
Mike Jirout @jirout.bsky.social Passionate about health & medicine • tech • coffee & tea lover 🇦🇹🇪🇺
Roberto Chica Lab @chicalab.bsky.social Our research group at the University of Ottawa specializes in computational enzyme design.
mysite.science.uottawa.ca/rchica/
Marc Lensink @marclensink.bsky.social CNRS scientist computational molecular biology. Mostly talking about life, travel, science and board games, unless it's something else. 
Cory Simon @corymsimon.bsky.social applying math, computation, and machine learning to problems in chemical engineering | associate professor, Oregon State University | views mine
https://simonensemble.github.io/
Julia Montgomery 🪷 @jmaemontgomery.bsky.social computational protein engineering scientist 🧪
membrane protein enthusist, tamer of enzymes.
cookin' up cool science and even better recipes.
(she/her)
Sijia Dong @sijiadong.bsky.social Assistant Professor of Computational/Theoretical Chemistry @Northeastern University (Boston) | https://sdonglab.org | Twitter: @sijia_dong
Diptarka Hait @fullcialchemist.bsky.social Theoretically, chemist. Asst. Prof. of Chemistry, Columbia University and Associate Research Scientist, Flatiron Institute. https://haitgroup.com/
Daniel Saltzberg @saltzberg.bsky.social Computational structural biologist at OerthBio developing next generation agriculture products using protein degraders.
Just trying to keep up with the science and get my kids to bed on time.
Jakoah Brgoch @brgoch.bsky.social Associate Prof. occupying space somewhere between chemistry and materials science using synthesis, characterization, computation, and machine learning at the University of Houston
Henrique C. S. Junior @hcsj.bsky.social Assistant professor at UFRRJ. Computational chemist from Rio de Janeiro. My thing is inorganic and photochemistry. I do some python. I play some blues. This is my personal account. Opinions are my own.
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/
Thomas Coudrat @tomsilico.bsky.social Computational chemistry and AI for drug design in biotech #compchem | CSIRO, Melbourne AU
Marc van der Kamp @marcvanderkamp.bsky.social Computational biochemist (he/him), PI of the http://vanderkampgroup.com. Likes #enzymes & #compchem, #diversity #inclusion
Marwin Segler @marwinsegler.bsky.social Machine Learning, {Org, Med, Comp} Chem, RL/Planning, AI-assisted Scientific Discovery & Creativity, Music. ELLIS Scholar. Team Lead at Microsoft Research AI for Science. 2xDad