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.
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
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
@jiriklimes.bsky.social @jiriklimes.bsky.social physics, nature, ...
Anne M. Brown @biochem-anne.bsky.social Associate Professor Sci Informatics & Biochemistry at Virginia Tech. Comp. Chem, CADD, & Applied Data Science. Opinions my own. 
Czexpats in Science @czexpats.bsky.social World-class science with Czech roots.
linktr.ee/czexpats
Czech Academy of Sciences @czechacademy.bsky.social The Czech Academy of Sciences (AV ČR) is a complex of 54 public research institutions in the Czech Republic that engage in basic and applied research. | www.avcr.cz/en
Charles University, Faculty of Science @sciencecharles.bsky.social #biology #chemistry #geology #geography #enviromentalsciences
Prague, Czechia
web: https://natur.cuni.cz/en
Physical chemistry @ Palacky University Olomouc @fchupol.bsky.social We study nanomaterials experimentally and biological systems using computational chemistry
https://www.kfc.upol.cz/en/
Our online lectures:
https://youtube.com/@katedrafyzikalnichemie7978?si=NCXez1EcHYHXV083
PlayMolecule @playmolecule.com playmolecule.org - Molecular discovery for everyone.
Petr Slavicek @petrslavicek.bsky.social physical and computational chemist with interest in photochemistry, radiation chemistry and X-ray technologies 
Jan H. Jensen @janhjensen.bsky.social Computational chemist at the University of Copenhagen #compchem
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
Austin Tripp @austinjtripp.bsky.social (ML ∪ Bayesian optimization ∪ active learning) ∩ (drug discovery)
Researcher @valenceai.bsky.social
Details: austintripp.ca
Martin Vögele @martinvoegele.bsky.social Computational Biophysicist, Amateur Photographer, History+Language Nerd.
All views my own.
Website: https://martinvoegele.github.io/
John Chodera @jchodera.bsky.social Achira | http://achira.ai
Research laboratory | http://choderalab.org
Antiviral drug discovery for pandemics | http://asapdiscovery.org
OpenADMET | http://openadmet.org
Employer-mandated disclaimer: http://choderalab.org/disclaimer
Pronouns: he/him
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
Petr Koubský @petrkou.bsky.social Science journalist & writer, https://denikn.cz, Prague, Czechia
Tomáš Pluskal @pluskal-lab.org Group Leader at the Institute of Organic Chemistry and Biochemistry (IOCB Prague @iocbprague.bsky.social). Plant biochemistry, metabolomics, genomics, bioML, etc. https://www.pluskal-lab.org
Marian Novotny @majek.bsky.social Proud dad, structural bioinformatician, cook, birdwatcher and skater
Vaclav Veverka @vaclav-veverka.bsky.social Senior group-leader at IOCB (Chromatin Structural Biology Lab)/Cell Biology, Charles University in Prague
Transcription and epigenetics seen through networks of intrinsically disordered proteins
David Hoksza @davhox.bsky.social
Associate Professor at Charles University | Protein & RNA structural bioinformatics |Protein annotation (sequence & structure)
https://bioinformatics.cuni.cz/hoksza/
časopis Vesmír @vesmir.bsky.social VESMÍR, přírodovědecký popularizační časopis s tradicí od roku 1871. Věda, medicína, příroda, technologie, společnost.
the Piquemal Group @piquemalgroup.bsky.social Theoretical Chemistry research group @lct-umr7616.bsky.social, Sorbonne Université & CNRS| Led by Prof. Piquemal (@jppiquem.bsky.social)|
#compchem #HPC #MachineLearning #quantumcomputing
Website: https://piquemalresearch.com
Max Bonomi @bonomimax.bsky.social Head of Computational Structural Biology Lab @pasteur.fr. ERC-CoG 2022. Research Director DR2 @cnrs.bsky.social. Founder/developer @plumed.org
Riniker lab @ ETHZ @rinikerlab.bsky.social Riniker research group, ETH Zurich
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
Justin Smith @justinsmith.bsky.social AI for chemistry and materials @ NVIDIA. Views and opinions expressed are my own.
Amir Karton @lab-initio.bsky.social We design functional molecules and materials for catalysis and sustainable energy technologies using quantum simulations.
Amir Karton, Associate Dean of Research, University of New England, Armidale, Australia
Michal Kolář @mhko.bsky.social Biophysicist based in Prague, CZE. Interested in ribosomes, conformational disorder, and computation. Volunteer in @czexpats.bsky.social, Editorial Board Member of @commsbio.nature.com. Likes traveling by train, dislikes tomatoes.
https://kolar.vscht.cz
Guillem Simeon @guillemsimeon.bsky.social AI scientist @ Mistral AI. AI for science.
Paris 🏳️🌈
Royal Society of Chemistry @rsc.org With the future of the world in the balance, everyone has a role to play in making it better. How will you join in?
🌐 Website: www.rsc.org
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
Randall Munroe @xkcd.com 
CECAM @cecamevents.bsky.social Promoting fundamental research on advanced computational methods
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....
Computational Chemistry & Molecular Interactions Lab @pjcostalab.bsky.social Paulo J. Costa Lab @ BioISI. We use computational chemistry techniques to understand (bio)molecular recognition phenomena and attempt to offer a quantitative analysis of binding contributions.
IOCB Prague @iocbprague.bsky.social Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences
#iocbprague #biochem #science #akademieved #research #phd ❤️⚗️
Charles University Structural Bioinformatics Group @cusbg.bsky.social Research group at the intersection of structural bioinformatics 🧬 and machine learning 🤖. Developing http://prankweb.cz, http://apoholo.cz, https://rnacentral.org/r2dt
Lab: bioinformatics.cuni.cz/cusbg
Heads: @davhox.bsky.social & @majek.bsky.social
RDKit: Open source cheminformatics @rdkit.bsky.social https://www.rdkit.org
https://github.com/rdkit/rdkit
Sebastian Kozuch Comp Chem 🎗️ @kozuchsebastian.bsky.social Chemistry Prof. at Ben-Gurion University of the Negev
Quantum, Catalysis, Tunneling and the Chemical Bond.
Plus some other stuff loosely connected with science and the academy.
Adrian Mulholland @adrianmulholla1.bsky.social Professor of Chemistry, University of Bristol. Computational chemistry,enzyme catalysis, biomolecular simulation,HPC,antibiotic resistance.Views my own.
Michael K Gilson @bmix.bsky.social Prof at UC San Diego's Skaggs School of Pharmacy and Pharmaceutical Sciences.
Concepts, tools and methods: stat thermo of binding. GIST. BindingDB. Open Force Field. Other stuff...
Does some ceramics, i.e., potters around.
Clemence Corminboeuf @corminboeuf-lab.bsky.social Head of the Computational Molecular Design Laboratory at @EPFL-chem. Mom of two girls. #comp
Woody Sherman @woody-sherman.bsky.social * Founder and Chief Innovation Officer at Psivant Therapeutics
* Past:
* Chief Computational Scientist at Roivant
* Founding CSO at Silicon Therapeutics
* Global Head, Applications Science at Schrodinger
* Education:
* PhD MIT
* BA & BS UCSB
Marco De Vivo @marcodevivo.bsky.social Lab Head & Associate Director at @IITalk. Exec Editor of JCTC (@ACSPublications). Director http://www.cecamsimul.eu. Co-Founder @IAMABiotech. Passionate about science!
ACS Division of Medicinal Chemistry @acsmedi.bsky.social The Medicinal Chemistry Division of the American Chemical Society is a professional association for those interested in drug discovery.
Holger Kruse @hokru.bsky.social Theoretical Chemist. Bass Player. Senior Scientist at Pending AI
Thomas Heine @thomasheine.bsky.social Theoretical chemist, cosmopolitan and connoisseur. These are my personal views.
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.
Geoff Hutchison @geoffhutchison.net Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
AlphaFold Unofficial @alphafold.bsky.social Unofficial account exploring the intersection of biology, molecules, science, AI and protein folding with AlphaFold.
Jan Hermann @hrmnn.net Computational chemistry & physics, electrons, deep learning 🚲☕️♟️ Microsoft Research AI for Science · https://hrmnn.net
Alán Aspuru-Guzik @aspuru.bsky.social Professor of Chemistry and Computer Science
University of Toronto
Faculty member, Vector Institute
Director, Acceleration Consortium
Senior Director of Quantum Chemistry NVIDIA
My views expressed here are personal and are not those of my employers.
Rommie Amaro @rommieamaro.bsky.social Professor at UC San Diego. Computational biophysics, biology, chemistry. Multiscale modeler. Viruses. Cancer. Co-Director of the Airborne Institute.
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!"
Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social Chemistry professor at CMU. Connecting chemical sciences with AI #MachineLearning and automated experimentation. #tarheels fan. Care: #design, #photography #Ukraine #cats🐈 Rants are mine
Vojtech Spiwok @spiwokv.bsky.social Molecular modeling, simulations, metadynamics, machine learning
Fernanda Duarte @fjduarte.bsky.social Computational Chemist. Associate Professor at the University of Oxford. Organic Chemistry Fellow at Hertford College. 🇨🇱
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
Bluesky @bsky.app official Bluesky account (check username👆)
Bugs, feature requests, feedback: support@bsky.app