@drughunter.com @drughunter.com 
Nils Weskamp @nilsweskamp.bsky.social Teaching computers chemistry. Helping data sets with people problems. Sailing the sea. Opinions my own. 
Merck Group @merckgroup.bsky.social This channel is not intended for U.S. and Canadian visitors. Merck operates in the U.S. and Canada as EMD Serono in Healthcare, MilliporeSigma in Life Science and EMD Electronics in Electronics. 
CCDC Cambridge @ccdc.cam.ac.uk The CCDC is a non-profit, charitable institution focused on the advancement & promotion of chemistry & crystallography.
Website: https://www.ccdc.cam.ac.uk/
Ash Jogalekar @ashjogalekar.bsky.social I write about medicinal and computational chemistry and drug discovery with a sprinkling of history. Blog at medchemash.substack.com.
Charlotte Bunne @bunnech.bsky.social Assistant Professor at @EPFL in Computer Science and Life Sciences. PostDoc at @Genentech and @Stanford. PhD at @ETH and @BroadInstitute.
www.aimm.epfl.ch
Prescient Design @prescientdesign.bsky.social A Genentech Accelerator
gene.com/prescient
https://scholar.google.com/citations?user=HVfvEVoAAAAJ
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
Blender🔶 @blender3d.bsky.social Blender is the Free and Open Source 3D creation suite.
Free to use for any purpose, forever. ❤️ Now on bluesky!
Brady Johnston @bradyajohnston.bsky.social Scientific animator, structural biologist, creator of #MolecularNodes bradyajohnston.github.io/MolecularNodes/
Polaris @polarishub.io ML-ready datasets and benchmarks for drug discovery.
https://polarishub.io
Marcel M @mrclmllr.bsky.social Postdoctoral Fellow at @thematterlab.bsky.social with @aspuru.bsky.social | PhD in Theoretical Chemistry | ex FCI scholar & Digital Chemistry @merckgroup.bsky.social
Michael Bronstein @mmbronstein.bsky.social DeepMind Professor of AI @Oxford
Scientific Director @Aithyra
Chief Scientist @ProximaBio
ML Lead @ProjectCETI
geometric deep learning, graph neural networks, generative models, molecular design, proteins, bio AI, 🐎 🎶
Chris J. Maddison @cmaddis.bsky.social Asst. Prof. in Machine Learning at UofT. #LongCOVID patient.
https://www.cs.toronto.edu/~cmaddis/
Angelo Frei @angelofrei.bsky.social Medicinal Inorganic Chemistry Group Leader
SNSF Ambizione Fellow
2024- Lecturer in Chemistry, University of York (UK)
Dog Dad, Space Nerd, DnD Enthusiast
Gabe Gomes @gabegomes.bsky.social Research Scientist, X, The Moonshot Factory (fka Google X) | autonomous science designer | Assistant Professor (on leave), Carnegie Mellon University | h(e/im), views my own
Michele Invernizzi @invemichele.bsky.social Computational physicist at https://peptone.io
PhD @GroupParrinello, PostDoc @franknoe.bsky.social
Disordered Proteins, AI for Science, Molecular Dynamics, Enhanced Sampling
🔗 https://scholar.google.com/citations?user=fnJktPAAAAAJ
Kresten Lindorff-Larsen @lindorfflarsen.bsky.social Protein and coffee lover, father of two, professor of biophysics and sudo scientist at the Linderstrøm-Lang Centre for Protein Science, University of Copenhagen 🇩🇰
Luca Naef @lucanaef.bsky.social Co-Founder & CTO, @vant_ai
Forbes 30u30 but won't go to jail | prev. ETH Zurich Stanford McKinsey
AI x Bio/Chem. vi/vim
Sergey Ovchinnikov @sokrypton.org Scientist, Assistant Professor at MIT biology, #FirstGen
Mohammed AlQuraishi @moalquraishi.bsky.social MLing biomolecules en route to structural systems biology. Asst Prof of Systems Biology @Columbia. Prev. @Harvard SysBio; @Stanford Genetics, Stats.
Sonja Herres-Pawlis @herreslab.bsky.social Chemistry passionist combining bioinorganic chemistry with sustainable polymerisation catalysis and chemical data management for ML at RWTH Aachen University, Germany
https://www.bioac.ac.rwth-aachen.de/
Razvan Borza @rborza.bsky.social PhD Candidate at Netherlands Cancer Institute〡Structural Biology〡Experimental–Computational Integration〡
Curious about AI-Integrated Biology and Synthetic Biology 🔬〡
Bioillustration using Blender🧬〡
https://beacons.ai/rborza
Flaviu Cipcigan @flaviucipcigan.bsky.social Building AIs for scientific discovery. Discovered antibiotics and materials for carbon capture. Tango dancer. See more at flaviucipcigan.com. Opinions my own.
Mohamad Moosavi @mohamadmoosavi.bsky.social Asst. Prof. of Chemical Engineering at the University of Toronto| #AI4Science, #MachineLearning and #AI for the Chemical Sciences
Gabriele Corso @gcorso.bsky.social PhD student @MIT • Research on Generative Models for Biophysics and Drug Discovery
Hannes Stark @hannes-stark.bsky.social MIT PhD Student - ML for biomolecules - https://hannes-stark.com/
Frances Arnold @francesarnold.bsky.social Engineer/scientist, Nobel Prize in Chemistry 2018
I love evolution, enzymes, protein engineering, AI
Linus Pauling Professor at Caltech
Bastian Grossenbacher-Rieck @pseudomanifold.topology.rocks Dad · Geometry ∩ Topology ∩ Machine Learning
Professor at University of Fribourg 🇨🇭 · ELLIS Scholar 🇪🇺
🏠 https://bastian.rieck.me/
🏫 https://aidos.group
☕️ https://ko-fi.com/pseudomanifold
⁉️ https://admonymous.co/pseudomanifold
Robert M @rmcgibbo.bsky.social Work: GPUs go brrr
Life: with @linmeneguin in Brooklyn
Hadrien Mary @hadim.bsky.social 🔬 Deputy CTO @ BeLiver | 🧬 Decoding Biology for Precision Oncology | Former @valence_ai @RecursionPharma | 🌴 https://linktr.ee/hadrien.mary 
Seyone Chithrananda @seyonec.bsky.social phd student @stanford | undergrad @berkeleyeecs
Cas @caswognum.nl Trying to teach machines (and myself) drug discovery at Valence Labs and Polaris.
www.caswognum.nl
🇳🇱🇨🇦
Wenhao Gao @whgao.bsky.social 
Emmanuel Noutahi @enoutahi.bsky.social ML 4 drug discovery @valenceai.bsky.social
Beni Fabian @benedekfabian.bsky.social ML for Science | Currently at EIT | Previously at CharmTx, BenevolentAI
Rohan Gorantla @rohangorantla.bsky.social Developing ML methods for Drug Discovery @ Novartis 🧬💻 | prev: PhD student @ University of Edinburgh with Toni Mey
@wellingmax.bsky.social @wellingmax.bsky.social 
Andrew S. Rosen @andrewrosen.bsky.social Assistant Professor at Princeton. Quantum-chemical engineer and materials designer.
https://rosen.cbe.princeton.edu
Christoph Dellago @chhdellago.bsky.social Physicist, professor @univie.ac.at, computational physics, statistical mechanics, machine learning, soft matter, biking, hiking, skiing, *320 ppm. 🇪🇺
Kim Jelfs @jelfschem.bsky.social Professor in Computational Materials Chemistry at Imperial College (she/her).
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 🇳🇱🇪🇺🇬🇧
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
Volker Deringer @vlderinger.bsky.social Computational chemist, curious about the atomic-scale structure of materials & ML for chemistry. Professor of Materials Chemistry at the University of Oxford
Markus Sitzmann @markussitzmann.bsky.social #scientist #cheminformatics #datascience #patents #FIZKarlsruhe
Grimme Lab @grimmelab.bsky.social Development and application of efficient computational chemistry methods - based @unibonn.bsky.social.
This account is managed by group members of Prof. Stefan Grimme.
Guillem Simeon @guillemsimeon.bsky.social AI scientist @ Mistral AI. AI for science.
Paris 🏳️🌈
Christoph Jacob @christophjacob.eu Professor for Theoretical Chemistry at TU Braunschweig
http://www.christophjacob.eu
Bernardo de Souza @bernadsz.bsky.social Nature lover. Curious turned scientist. Part of the ORCA development team. Now bringing Quantum Theory and Molecular Physics to the real world at @faccts-orca.bsky.social
https://scholar.google.com.br/citations?user=U6szjgMAAAAJ&hl=pt-BR
Thiago Reschützegger @thiagoreschutz.bsky.social A chemical engineer working on AI for Science.
🇧🇷🇺🇾
Jan @dermewes.bsky.social Scientist, chemist, brewer, and dad working on the holy deep-blue grail of #OLED because: "Computers don't invent molecules, humans do!"
COSMO Lab @labcosmo.bsky.social Computational Science and Modelling of materials and molecules at the atomic-scale, with machine learning.
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
Liz Decolvenaere @tallakahath.bsky.social Computational chemist with a focus on QM, Force Fields, and how ML can aid in both. Also: Cosplayer, LARP writer, birder, occasional science communicator, and several other things. She/they.
James Stevenson @allaboutchemist.bsky.social Research engineer for CBRN (chemical, biological, radiological, and nuclear) responsibility at Google DeepMind.
Machine learner and quantum mechanic.
https://orcid.org/0000-0003-0950-7775
Stephen J Jenkins @jnknssj.bsky.social Professor at Cambridge University, Fellow of St Edmund's College, Student of Everything Else. Posting in a personal capacity; opinions and photographs my own.
www.ch.cam.ac.uk/person/sjj24
orcid.org/0000-0001-9362-9665
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
Élise Duboué-Dijon @elisedd.bsky.social CNRS researcher working at the Laboratoire de Biochimie Théorique (LBT), in the Institut de biologie physico chimique (IBPC) in Paris.
#RNA #Enzymes #compchem #molecularSimulations
Micaela Matta @micaelamatta.bsky.social #compchem | organic semiconductors | functional biomaterials | polymers | @mdanalysis core dev | made in Sardinia 🏳️🌈 she/her
John Parkhill @johnparkhill.bsky.social Senior director of machine learning @ Terray Therapeutics (https://www.terraytx.com/). Father. NSF CAREER award giver-upper. Gibe and gambol enjoyer. Refugee from https://x.com/j0hnparkhill. http://bbgky.net
Vinay Nair @humblenair.bsky.social Compchemist | Drug Discovery Researcher
All posts my own
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
Maren Podewitz @podewitzlab.bsky.social Chemist - exploring the world, now with a team.
mia @miarosenfeld.bsky.social machine learning drug discovery scientist @ iambic tx | neuralplexer developer
computational biophysicist, glycoscientist, feminist, jewish, lover of sufjan stevens. she/they 🏳️🌈 ✡︎
📍 sf/nyc
Dr. Hab Sophie Sacquin-Mora @sacquin-mo.eurosky.social CNRS research director modelling #Proteins.
Lab. Biochimie Théorique UMR8266, IBPC
#WomanInSTEM
Website: https://lbt.cnrs.fr/people/sophie-sacquin-mora
Popularization blog (in french): https://topoftheprots.com/
Leticia González @letigonzalez.bsky.social 🇪🇸
Chemist • Professor at University of Vienna • Theoretical chemistry, quantum chemistry, excited-state dynamics •
Home of SHARC 🦈
Senior Editor of ACS Central Science •
Board of Directors, Cluster of Excellence MECS ☀️
She/her/wife/Mom of 2
@profvlilienfeld.bsky.social @profvlilienfeld.bsky.social 
Marc van der Kamp @marcvanderkamp.bsky.social Computational biochemist (he/him), PI of the http://vanderkampgroup.com. Likes #enzymes & #compchem, #diversity #inclusion
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.
Syma Khalid @sykhalid.bsky.social Prof of Computational Microbiology. Oxford Biochemistry & St Anne’s College. Bacterial Cell Envelopes. LFC fan 🌈
Guilherme M. Arantes @garantes.bsky.social Professor & Scientist @uspoficial.bsky.social 🇧🇷. Visiting @mit.edu. Scholar @ieausp.bsky.social. Computational (bio)chemistry and biophysics.
Web: http://gaznevada.iq.usp.br
🐦 : x.com/ArantesLab
🎵 : www.dinamicas.art.br
Matthieu Schapira @mattschap.bsky.social Prof @ U. Toronto - PI @ SGC - CACHE challenges - Computational chemistry- Structural bioinformatics - Biophysics
Volker Blum @aimsduke.bsky.social Ab initio materials simulations at Duke University. Associate professor, Duke MEMS & Chemistry. https://aims.pratt.duke.edu/ . Opinions my own. Unlike the shirt on the right side of the profile image, which is not my own. The number on the shirt is 10.
@emmawolpert.bsky.social @emmawolpert.bsky.social 
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.
Jarvist Moore Frost @jarvist.bsky.social To physicists: a chemist. To chemists: a physicist. To mathematicians: an empty set.
RSURF & Lecturer, Imperial College London.
Computational chemist / physicist.
Photovoltaics, batteries, antibacterial peptides; lasers, cryostats, (ML)(Q)MC/MD/TB/DFT.
Ganna (Anya) Gryn’ova 🇺🇦 @grynova.bsky.social Associate Professor of Computational Chemistry, University of Birmingham
https://www.grynova-ccc.org/
views my own
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 🇩🇪.
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
Meagan Oakley @meaganoakley.bsky.social computational chemist. never met an actinide I didn't like
🇨🇦👩💻⚛ DKO Research Fellow @ University of Manchester
Sam Blau @samblau.bsky.social Research scientist & computational chemist at Berkeley Lab using HT DFT workflows, machine learning, and reaction networks to model complex reactivity.
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
Bettina Keller @bettinagkeller.bsky.social Theoretical and Computational Chemistry, Professor @FU_Berlin
Jonas Verhellen @jonasverhellen.bsky.social Theoretical physicist with a PhD in neuroscience. Postdoc in protein-protein interactions. Into art, science, and innovation.
Currently: Copenhagen 🇩🇰
Previously: Oslo 🇳🇴, London 🇬🇧, Brussels 🇧🇪
Jonas Köhler @jonkhler.argmin.xyz web @ https://argmin.xyz
interests: machine learning, ai4science, algorithms, coding
member of technical staff @ https://cusp.ai
past @ MSR, DeepMind, MPI-IS
home @ Heimbach (Gilserberg), Berlin, Europe
born @ 353 ppm
block toxicity
he/him
Jonas Boström @jonasbostrom.bsky.social Seasoned drug designer. Former Big Pharma (AZ). Leading Cheminformatics & Data Science team in US biotech (Treeline). Based in Göteborg, Sweden.
Josh Pottel @jpottel.bsky.social Toddler/Baby Dad | Comp. Chemist | CEO | MolForecaster | previous: PDF @UCSF, PhD @McGillChemistry | 🇨🇦 | Montrealer | Sports fan | all opinions are my own.
Christof Jäger @cmjaeger.bsky.social Computational Chemist, drug developer, scientist, husband, dad of 3, Ex-Academic, Austrian, raised in Ger, lived in the UK, arrived in Sweden
Ewa Pastorczak @ewapastorczak.bsky.social Doing quantum chemistry at @p_lodz_pl
Alex Dickson @dicksonlab.bsky.social Developing new methods for molecular simulation. Likes: Data vis; ML; drug discovery; semicolons.
Grant Hill @dr-ghill.bsky.social Theoretical chemist. Research interests in optimisation (basis sets) and using AI/ML in sustainable chemistry
Teaching interests in digital chemistry and active learning
David Pfau @davidpfau.com So far I have not found the science, but the numbers keep on circling me.
Views my own, unfortunately.
Emma Chory, Ph.D. @chorye.bsky.social Assistant professor @ Duke University BME, guerilla knitter, pipettor of small volumes of liquid. Biologist masquerading as engineer, or the other way around. 
Ed Sherer @hartreefocker.bsky.social Executive Director of DSCS Digital Insights at Merck & Co., Inc.; comp chemist; firefighter; MN alum; Midwest born.
https://www.linkedin.com/in/ed-sherer-b6b5994
Nessa Carson @supersciencegrl.co.uk Digital chemist & chemistry automation nerd | Lives in a historical canalside cottage | Learner of comp chem and Swedish | Views are mine | She/they. Macclesfield, UK
Mathias Christmann @christmann.bsky.social Professor of Chemistry 👨🔬 FU Berlin
https://www.bcp.fu-berlin.de/en/chemie/chemie/forschung/OrgChem/christmann/index.html
Loves Tool & learns Python #ChemSky
Nathan Brown @nathanbroon.bsky.social Cheminformatics scientist living in #Aarhus #Denmark • Chair @UKQSAR • FRSA FRSB FRSC
https://scholar.google.com/citations?user=N0-4IgoAAAAJ
Sílvia Osuna @silviaosuna.bsky.social ICREA researcher working on the rational design of enzymes