Finlay Clark @finlayclark.bsky.social Postdoc in the Cole Group at Newcastle University interested in molecular mechanics force field development and free energy calculations.
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.
AiChemist MSCA DN @aichemist.bsky.social AiChemist project https://aichemist.eu is funded by the EU Horizon Europe under the Marie Skłodowska-Curie Grant Agreement No 101120466. #machinelearning #drugdesign #AI #MSCA
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/
Janani Durairaj (Jay) @ninjani.bsky.social Deep learning for protein structure, interactions and design. University of Lausanne
https://pickybinders.org
Peter Škrinjar @peterskrinjar.bsky.social PhD student at @biozentrum.unibas.ch.
Torsten Schwede @torstenschwede.bsky.social Computational Structural Biology @biozentrum.unibas.ch @unibas.ch @sib.swiss | President of the Research Council of the @snsf-ch.bsky.social | Team Science 🧪
Defne Circi @defnecirci.bsky.social PhD Candidate at Duke
https://defnecirci.github.io/
Rocío Mercado Oropeza @rociomer.bsky.social Assistant professor in Data Science and AI at Chalmers University of Technology | SciLifeLab Group Leader | PI for AI lab for Molecular Engineering (AIME) | ailab.bio | rociomer.github.io
ICLR Conference @iclr-conf.bsky.social International Conference on Learning Representations https://iclr.cc/
Johannes Margraf @jtmargraf.bsky.social All day I dream about science!
Computational chemistry, machine learning, electronic structure.
https://margraf.uni-bayreuth.de
CompBioPhys @compbiophys.bsky.social News and views from the research groups of H. Grubmüller & B. de Groot @MPI-NATGöttingen, Germany, Imprint: https://www.mpinat.mpg.de/en/imprint
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.
Open Force Field @openforcefield.org 
Joe Greener @jgreener64.bsky.social Computational chemist/structural bioinformatician working on improving molecular simulation at MRC Laboratory of Molecular Biology. jgreener64.github.io
Ineos Oxford Institute for antimicrobial research @ineosoxford.bsky.social Bringing together the best of research and industry to overcome one of the biggest threats facing humanity.
Cristina Trujillo @trujillo-group.bsky.social Computational Organic Chemist
@University of Manchester #CompChem 💻 ⚛️ #Catalysis
🇪🇸 → 🇬🇧 | Mum of 3 boys 🤩
Cyclist 🚴♀️ | Yogi 🧘♀️ | Amateur cook
Rock music fan 🎸
🔗 https://trujilloresearchgroup.com/
Max Planck School Matter to Life @mattertolife.bsky.social An international graduate program aiming to understand, simulate and predict life-like processes and systems. Our school connects Germanys leading scientists in the interdisciplinary field of #mattertolife.
mattertolife.maxplanckschools.org
Rostislav Fedorov @chemwedding.bsky.social 
Bind Research @bindresearch.org Not-for-profit Focused Research Organisation (FRO) turning disordered proteins into viable drug targets | London, UK | https://bindresearch.org/
Aron ⇋ e⁻ @aronwalsh.github.io Virtual Chemist; Liúdramán; Personal Opinions
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
Jan Řezáč @jrezac.bsky.social Computational chemist at @iocbprague.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/
FACCTs @faccts.de FACCTs is bringing the ORCA quantum chemistry software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.
Visit us at www.faccts.de
Jamie Cadge @jamiecadge.bsky.social Lecturer (Assistant Professor) - Department of Chemistry and Department of Chemical Engineering, University of Bath | Digital Chemistry and Sustainability
David Dalmau @daviddalmau.bsky.social PhD in chemistry
Data science & Automation (https://thealegregroup.com)
ROBERT & AQME software developer
(https://github.com/ddgunizar)
3DSIG @3dsig.bsky.social 💻 We are the Structural Bioinformatics and Computational Biology track of the International Society for Computational Biology (ISCB)
OMSF @omsf.io the Open Molecular Software Foundation is dedicated to the creation and implementation of the latest and greatest open comp.chem software.
@openadmet.bsky.social @openadmet.bsky.social 
@aleksyk.bsky.social @aleksyk.bsky.social 
Science through Computation Initiative @compmotifs.bsky.social We are a group of 15 computational natural scientists working across Oxford, Cambridge, and London - united by a mission to accelerate scientific discovery through computational methods and tools.
https://www.compmotifs.com
Fabian Spoendlin @fspoendlin.bsky.social ML for antibody drug discovery | PhD Student at University of Oxford | Royal Commission 1851 Industrial Fellow
@jakublala.bsky.social @jakublala.bsky.social 
Andres M Bran @andresbran.bsky.social PhD student @SchwallerGroup @EPFL | Previously intern at Max Planck Institute for Mathematics in the Sciences.
#AI and #Materials #Chemistry #Catalysis
I like to travel sometimes! 🇨🇴
Lila Sciences @lilasciences.bsky.social Building scientific superintelligence to solve humankind's greatest challenges.
OpenFold @openfold.io Democratizing BioAI
César de la Fuente @delafuentelab.bsky.social Presidential Associate Professor @upenn.edu - using AI to reimagine antibiotic discovery and peptide design. Previously @MIT, @UBC
🔗 https://delafuentelab.seas.upenn.edu
Dr. Fiona @fionachembot.bsky.social she/her; I use computers to study chemistry! Junior Professor in the Institute of Physical Chemistry at Albert-Ludwigs Universität Freiburg!
Chemical Science @chemicalscience.rsc.org Flagship journal for @rsc.org. Open access, all topics in chemistry. chemicalscience-rsc@rsc.org 🌐 Website: rsc.li/chemscience
Digital Discovery @digital-discovery.rsc.org A new #GoldOA journal from @roysocchem.bsky.social, meeting the trend towards greater automation and data-driven scientific techniques head-on. Led by EiC Alan Aspuru-Guzik
🌐 Website: rsc.li/digitaldiscovery-journal Published by @rsc.org
Gers Tusha @gorso.bsky.social computational chemist @ RUB | weightlifting&BJJ for fun, yoga for recovery | reader, but not an avid one 
Thames Valley RSC @thamesvalleyrsc.bsky.social The Thames Valley local section of the Royal Society of Chemistry. Our section covers Oxford, Reading and the surrounding towns and villages. Our committee organises events for our local members including lectures, tours, dinners and networking mixers.
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social Principal Researcher in BioML at Microsoft Research. He/him/他. 🇹🇼 yangkky.github.io
Ben Blaiszik @benblaiszik.bsky.social Group Leader - AI and data infrastructure for science at
UChicago/Argonne/Globus - UofIllinois alum. materials, chemistry, physics. Opinions are my own.🤖🔬
Caitlin Mellor @caitlinmellor.bsky.social ML/DL programmer in AI & drug discovery 🧬 PhD researcher in London 👩💻🤍
✉️ caitlin@hauz.global
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
Eva Smorodina @evasmorodina.bsky.social Computational structural biologist
Matt Swain @mcs07.bsky.social Software and cheminformatics for drug discovery. Working at D. E. Shaw Research.
Anshul Kundaje @anshulkundaje.bsky.social Genomics, Machine Learning, Statistics, Big Data and Football (Soccer, GGMU)
Abishai Ebenezer @abishaiebenezer.bsky.social Previously ML @uwproteindesign.bsky.social (Baker Lab) | Ex Microsoft PROSE | Ex @msftresearch.bsky.social
Patrick Kidger @patrickkidger.bsky.social 🚀 Doing something new. Curing uncured diseases.
🧪 antibodies+AI, neural ODEs, open-source JAX ecosystem.
👨💻 ex-{Cradle, Google, Oxford}.
📍 Zürich, Switzerland
Austin Tripp @austinjtripp.bsky.social (ML ∪ Bayesian optimization ∪ active learning) ∩ (drug discovery)
Researcher @valenceai.bsky.social
Details: austintripp.ca
Felix Strieth-Kalthoff @felix-s-k.bsky.social Assistant Professor of Digital Chemistry (@uni-wuppertal.bsky.social) – building digital tools for synthesis and catalysis. Former: U Toronto (Postdoc) | U Münster (PhD) | MIT (Visiting Researcher)
https://fsk-lab.github.io
Günter Klambauer @gklambauer.bsky.social Deep Learning researcher | professor for Artificial Intelligence in Life Sciences | inventor of self-normalizing neural networks | ELLIS program Director
Radoslav Krivak @rdkbio.bsky.social 🧬 Structural Bioinformatics | 💊 AI/ML for Drug Discovery | Geometric DL
🔬 @iocbprague.bsky.social, prev. PhD @cusbg.bsky.social @mff.unikarlova.cuni.cz
Andrew White 🐦⬛ @andrew.diffuse.one Head of Sci/cofounder at futurehouse.org. Prof of chem eng at UofR (on sabbatical). Automating science with AI and robots in biology. Corvid enthusiast
Frances Arnold @francesarnold.bsky.social Engineer/scientist, Nobel Prize in Chemistry 2018
I love evolution, enzymes, protein engineering, AI
Linus Pauling Professor at Caltech
Sergey Ovchinnikov @sokrypton.org Scientist, Assistant Professor at MIT biology, #FirstGen
Nathan Brown @nathanbroon.bsky.social Cheminformatics scientist living in #Aarhus #Denmark • Chair @UKQSAR • FRSA FRSB FRSC
https://scholar.google.com/citations?user=N0-4IgoAAAAJ
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
Kevin Jablonka @kjablonka.com Trying to teach computers how to design materials. Leading a research group at FSU Jena/HIPOLE Jena.
Increasing entropy since 1996.
Derek Ahneman @derekahneman.bsky.social AI for Chemistry @ IBM Research. Opinions my own.
Gianni De Fabritiis @gdefabritiis.bsky.social ON SABBATICAL. Computer Simulations, Computational Intelligence, AI.
Research professor and CEO https://www.acellera.com.
Scholar: https://scholar.google.com/citations?hl=en&user=-_kX4kMAAAAJ&view_op=list_works&sortby=pubdate
Daniel Probst @skepteis.bsky.social Computer scientist, Bioinformatician, PhD in Chemistry and Molecular Sciences. Working on the above as an Assistant Prof at WUR. Interested in all the sciences. Materialist. Fan of cats, Punk Rock, and Hockey.
Cecilia Clementi @cecclementi.bsky.social Scientist & Scuba Diver - I love theoretical physics, sharks, and pygmy seahorses - http://www.instagram.com/clementicecilia - http://www.physik.fu-berlin.de/en/einrichtungen/ag/ag-clementi
Matthieu Schapira @mattschap.bsky.social Prof @ U. Toronto - PI @ SGC - CACHE challenges - Computational chemistry- Structural bioinformatics - Biophysics
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.
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
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
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
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.
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.
Christoph Dellago @chhdellago.bsky.social Physicist, professor @univie.ac.at, computational physics, statistical mechanics, machine learning, soft matter, biking, hiking, skiing, *320 ppm. 🇪🇺
Gerard JP van Westen @gjpvwesten.bsky.social KNCV Gold Medal 2023.
Exploring drug space with AI 💪,
Professor of AI & Med Chem in Leiden, Computational Drug Discovery, http://cddl.nl, Opinions are my own.
RSC-CICAG @rsc-cicag.bsky.social RSC-CICAG (Royal Society of Chemistry Chemical Information & Computer Applications Group) is one of the RSC’s member-led Interest Groups. If you have questions talk to us on LinkedIn: https://www.linkedin.com/company/rsc-cicag/
https://www.rsccicag.org/
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/
Martin Buttenschoen @buttenschoen.uk Interested in small molecule drug design.
Flywheel @flywhl.dev Incentivising the creation of open, transformative tools for science.
🌐 https://flywhl.dev
Jascha Achterberg @achterbrain.bsky.social Neuroscience & AI at University of Oxford and University of Cambridge | Principles of efficient computations + learning in brains, AI, and silicon 🧠 NeuroAI | Gates Cambridge Scholar
www.jachterberg.com
Phil Biggin @philbiggin.bsky.social Computational biochemist, interested in neuronal signalling at the atomic level and computer-aided drug design. All views my own.
bigginlab.web.ox.ac.uk
Esben @cheminformania.com I like chemistry, computers and drug discovery. Sometimes blogs about cheminformatics, ML and neural networks for chemistry at cheminformania.com. Open source fanatic and science preprinter.
Robert Pollice @robpollice.mstdn.science.ap.brid.gy Weekly #RobSelects
Assistant Professor for Computer-Aided Organic Synthesis at the Stratingh Institute for Chemistry, University of Groningen
(he/him/his)
[bridged from https://mstdn.science/@robpollice on the fediverse by https://fed.brid.gy/ ]
@fgoerlich.bsky.social @fgoerlich.bsky.social 
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 🏳️🌈🇪🇺
Marc van der Kamp @marcvanderkamp.bsky.social Computational biochemist (he/him), PI of the http://vanderkampgroup.com. Likes #enzymes & #compchem, #diversity #inclusion
Syma Khalid @sykhalid.bsky.social Prof of Computational Microbiology. Oxford Biochemistry & St Anne’s College. Bacterial Cell Envelopes. LFC fan 🌈
Nathan C. Frey @ncfrey.bsky.social Research at Anthropic. Prev CTO & Co-Founder at Coefficient Bio (acq.). Ex-Genentech. Advisor to Atomscale & Guide Labs
ncfrey.com | ncfrey.substack.com
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
Filip Szczypiński (SzczSky) @fiszczyp.bsky.social “Digital” supramolecular chemist 🧑🔬🧪 and wine semi-professional 🍷. Royal Society University Research Fellow and Asst. Prof. at Durham University.
@rlaplaza.bsky.social @rlaplaza.bsky.social Quantum chemist turned machine learning enjoyer. Curious about most things!
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
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..?
Rebecca Neeser @rebeccaneeser.bsky.social PhD student @EPFL in Schwaller and Correia labs | previously @ETH Zurich and @MIT
Magdalena Lederbauer @mlederbauer.bsky.social PhD student @MIT ChemE & CompSci
MSc ETH Chemistry @ETH Zurich
prev ML scientist @entalpicai
passionate about spectroscopy, improv theatre, and everything in between.
Adrian Mulholland @adrianmulholla1.bsky.social Professor of Chemistry, University of Bristol. Computational chemistry,enzyme catalysis, biomolecular simulation,HPC,antibiotic resistance.Views my own.
Mihai Popescu @mvpopescu.bsky.social Postdoctoral Researcher | Colorado State University
Dennis Svatunek @dr-dennis.bsky.social 
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
Gräter lab @graeterlab.bsky.social We aim at unraveling the intricacies of molecular perception and designing sensing molecular systems from the ground up. We work at the interface of biophysics, biochemistry, and materials science.
@ Max Planck Institute for Polymer Research, Mainz.