Sonya @sonyahanson.bsky.social Research Scientist at the Flatiron Institute | biological temperature sensors 🌡️ cryo-EM 🔬computational biophysics 👩🏼💻
Paul A Johnson @johnsontheochem.bsky.social Strong electron correlation with Bethe Ansatz wavefunctions
D. E. Shaw Research @deshawresearch.com D. E. Shaw Research develops special-purpose supercomputers and new computational methods and uses them to understand the behavior of pharmaceutically significant molecules at an atomic level of detail and to design precisely targeted new therapeutics.
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 🍁
Sebastian Dick @semodi.bsky.social Machine learning researcher and engineer @ D. E. Shaw Research. QM and ML force fields.
Philip Ball @philipcball.bsky.social Science writer and author of books including Bright Earth, The Music Instinct, Beyond Weird, How Life Works.
@jpfinlaydc.bsky.social @jpfinlaydc.bsky.social 
Clemence Corminboeuf @corminboeuf-lab.bsky.social Head of the Computational Molecular Design Laboratory at @EPFL-chem. Mom of two girls. #comp
Adrian Mulholland @adrianmulholla1.bsky.social Professor of Chemistry, University of Bristol. Computational chemistry,enzyme catalysis, biomolecular simulation,HPC,antibiotic resistance.Views my own.
Pat Walters @wpwalters.bsky.social Cheminformatics, ML, Drug Discovery
Wade Miller @wademiller.bsky.social Education @ Schrödinger | Comp Med Chem School Co-Founder and Organizer (compmedchem.org)
Greg Bowman @drgregbowman.bsky.social Scientist. Christ-follower. Prof @UPenn. Director of Folding@home. Legaly blind. Father.
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
FX Coudert @nanoporous.net Senior researcher @CNRS, computational chemist. Professor @ENS_ULM @PSL_Univ. First responder & instructor @CroixRouge. (Opinions are my own.)
Mario Barbatti @mbarbatti.bsky.social Professor of theoretical chemistry / molecular physics at Aix Marseille University. Member of Institut Universitaire de France. Newton-X designer.🧪
Frank Noe @franknoe.bsky.social Scientist, #MachineLearning and #AI for Moleculear Sciences. Scuba Diver. Loves @cecclementi.bsky.social
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
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
Fernanda Duarte @fjduarte.bsky.social Computational Chemist. Associate Professor at the University of Oxford. Organic Chemistry Fellow at Hertford College. 🇨🇱
Paul Robustelli @paulrobustelli.bsky.social Assistant Professor at Dartmouth College
Computational Biophysics / Disordered Proteins / Molecular Recognition
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.
Alan Grossfield @agrossfield.bsky.social Expert in biomolecular simulation and biophysics.
https://grossfieldlab.org
https://github.com/agrossfield/wham
http://grossfieldlab.github.io/loos/
https://orcid.org/0000-0002-5877-2789
HPC Guru @hpcguru.bsky.social Not a HPC Guru, but I play one on social media
Miles Cranmer @milescranmer.bsky.social AI + Astro/Physics. Assistant Prof at Cambridge.
astroautomata.com/
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.
Jan Hermann @hrmnn.net Computational chemistry & physics, electrons, deep learning 🚲☕️♟️ Microsoft Research AI for Science · https://hrmnn.net
OMSF @omsf.io the Open Molecular Software Foundation is dedicated to the creation and implementation of the latest and greatest open comp.chem software.
Hannah Bruce @hannahbruce.bsky.social Computational Chemist
Charm Tx
Eats food, runs places, sits on sofa
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
Nathan Brown @nathanbroon.bsky.social Cheminformatics scientist living in #Aarhus #Denmark • Chair @UKQSAR • FRSA FRSB FRSC
https://scholar.google.com/citations?user=N0-4IgoAAAAJ
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
David Pfau @davidpfau.com So far I have not found the science, but the numbers keep on circling me.
Views my own, unfortunately.
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
Syma Khalid @sykhalid.bsky.social Prof of Computational Microbiology. Oxford Biochemistry & St Anne’s College. Bacterial Cell Envelopes. LFC fan 🌈
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.
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.
Keith Hornberger @krhornberger.bsky.social med chem @ Arvinas | PhD @ Columbia | hiker | cocktail enthusiast | he/him/huz/dad | dreaming of Sedona | while I have a connection to Arvinas, all opinions expressed are my own and do not represent the views, opinions, or positions of the company
Alex Goldberg @alexgoldberg.ca Product & Portfolio Strategy, and wearer-of-many-hats for genesis.ml | none of my opinions were AI-generated by my employer | #chemsky and #biotech | #altchemjobs | 🇨🇦🇺🇸 | linkedin.com/in/alexander-goldberg
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
Derek Lowe @dereklowe.bsky.social Medicinal chemist / chemical biologist, author of “In the Pipeline” at http://science.org/blogs/pipeline. derekb.lowe@gmail.com and on Signal at Dblowe.18
All opinions are mine; I don’t speak for my employer in any way.
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.
Gabriel Rocklin @grocklin.bsky.social Digests proteins. High-throughput protein biophysics and design, Northwestern University. www.rocklinlab.org
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/
Riniker lab @ ETHZ @rinikerlab.bsky.social Riniker research group, ETH Zurich
@bestlab.bsky.social @bestlab.bsky.social 
Imran S. Haque @ihaque.bsky.social CTO at Kimia Therapeutics. Formerly SVP AI at Recursion.
https://ihaque.org
https://x.com/ImranSHaque
Chemjobber @chemjobber.bsky.social 1. A blog to help chemists find jobs. (chemjobber.blogspot.com) 2. Towards a quantitative understanding of the quality of the chemistry job market
Greg Landrum @greglandrum.bsky.social Cheminformatician, developer, climber, runner, hiker, cook
ORCID: 0000-0001-6279-4481
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
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
Matt Swain @mcs07.bsky.social Software and cheminformatics for drug discovery. Working at D. E. Shaw Research.
Christoph Jacob @christophjacob.eu Professor for Theoretical Chemistry at TU Braunschweig
http://www.christophjacob.eu
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.
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
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
Peter Kenny @pwk2024.bsky.social Slayer of soucouyants but terrified of douens, centipedes and ceiling fans
Blog (Molecular Design): https://fbdd-lit.blogspot.com/
Kim Jelfs @jelfschem.bsky.social Professor in Computational Materials Chemistry at Imperial College (she/her).
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
Andrew S. Rosen @andrewrosen.bsky.social Assistant Professor at Princeton. Quantum-chemical engineer and materials designer.
https://rosen.cbe.princeton.edu
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.
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
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 🇩🇰
Martin Vögele @martinvoegele.bsky.social Computational Biophysicist, Amateur Photographer, History+Language Nerd.
All views my own.
Website: https://martinvoegele.github.io/
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
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
Bill Simmons @billsimmons.bsky.social The Bill Simmons Podcast, The Rewatchables, The Ringer, Spotify, HBO’s Music Box, The Book of Basketball. Formerly: Grantland, 30 for 30, ESPN.
Dan Shanoff @danshanoff.bsky.social Probably a fan of yours
Scott Gottlieb, MD @scottgottliebmd.bsky.social Senior Fellow at the American Enterprise Institute. Partner, New Enterprise Associates. Contributor CNBC. 23rd Commissioner of the U.S. FDA. Boards: Pfizer, Illumina, TempusAI, United Health
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 H. Jensen @janhjensen.bsky.social Computational chemist at the University of Copenhagen #compchem
@profvlilienfeld.bsky.social @profvlilienfeld.bsky.social 
<Matteo | Cavalleri> <He | Him | Dr> @physicsteo.bsky.social The twitter-er formerly known as @physicsteo. | Recovered Quantum Mechanic, now editing the machines that do the physics.| Brooklynite from 🇮🇹 via 🇪🇸, 🇸🇪 & 🇩🇪. | EiC @Wiley.
Portfolios: http://matteo.cavalleri.eu & https://akanaba.org/teowaits
Rommie Amaro @rommieamaro.bsky.social Professor at UC San Diego. Computational biophysics, biology, chemistry. Multiscale modeler. Viruses. Cancer. Co-Director of the Airborne Institute.
Kate Stafford @kastacholamine.bsky.social AI/ML for proteins, small molecules, and everything in between. Scientist @AtomwiseInc. (she/her) 🌈 Previously: UCSF, Columbia, DE Shaw Research, MIT.
John Cherian @jjcherian.bsky.social PhD student at Stanford Statistics who dabbles in modeling elections for The Washington Post
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.
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....
Robert M @rmcgibbo.bsky.social Work: GPUs go brrr
Life: with @linmeneguin in Brooklyn
Erik Lindahl @eriklindahl.bsky.social Prof. of Biophysics. KTH, Linköping & Stockholm U. Chair IVA Chapter VII. Director National Academic Infrastructure for Supercomputing in Sweden. AI, HPC & Life Sciences.
Justin Lemkul @justinlemkulvt.bsky.social Associate Professor of Biochemistry at Virginia Tech. Comp Chem, CADD, and Drude FF contributor. Opinions my own. Go Hokies!
Janus Juul Eriksen @januseriksen.bsky.social Assoc. prof. in #compchem at DTU (🇩🇰) -- Previously: Bristol Uni (🇬🇧) & Uni Mainz (🇩🇪). Member of @theyoungacademydk.bsky.social (🇩🇰, 2022-27).
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 🇲🇽🇺🇸
Carl Zimmer @carlzimmer.com NYT columnist. Signal: carlzimmer.51
Newsletter: https://buttondown.com/carlzimmer/
Web: http://carlzimmer.com
[This account includes a tweet archive]
Fernanda Duarte @fernandamduarte.bsky.social carioca radicada em são paulo. rubro negra. 
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.
John Burn-Murdoch @jburnmurdoch.ft.com Columnist and chief data reporter the Financial Times | Stories, stats & scatterplots | john.burn-murdoch@ft.com
📝 ft.com/jbm
Christopher Rowley @rowley.bsky.social Associate professor in the Department of Chemistry at Carleton University. www.rowleygroup.ca
Michael Nielsen @michaelnielsen.bsky.social Searching for the numinous
Australian Canadian, currently living in the US
https://michaelnotebook.com
Conor Lastowka @conorlastowka.bsky.social RiffTrax, 372 Pages, Pole Vault Championship, Gone Whalin'
Dan Steinberg @dcsportsbog.bsky.social Managing editor, NFL, at The Athletic. Reach me at dsteinberg@theathletic.com.
Jens Eisert @jenseisert.bsky.social Scientist, professor of quantum physics at Freie Universität Berlin and affiliated with Helmholtz Center Berlin and the Fraunhofer Heinrich Hertz Institute. ERC Fellow.
Zach Lowe @zachlowenba.bsky.social https://www.instagram.com/p/DFvIa7IOHJ9/
Dave Bacon @dabacon.tachyon.institute Theoretical ski bum. Former pseudo professor. Quantum bridge builder. Will math for food.
mastodon: @dabacon@tachyon.channel
https://dabacon.org
Fang Liu at Emory @fangliuemory.bsky.social 
Jim Valcourt @jrvalcourt.bsky.social Drug hunting at D. E. Shaw Research. Dad. Garlic enthusiast. 
Steven Strogatz @stevenstrogatz.com Mathematician, writer, Cornell professor. All cards on the table, face up, all the time. www.stevenstrogatz.com
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social Principal Researcher in BioML at Microsoft Research. He/him/他. 🇹🇼 yangkky.github.io
Nsikan Akpan @monscience.bsky.social Highly melanated | YNWA | CNN Weather senior editor | Big Picture Science contributor | PhD pathobiologist
Simon Batzner @simonbatzner.bsky.social RS at at GDM, Science Team. Prev: Google Brain
Tim O'Donnell @timodonnell.bsky.social Computational immunologist. ML for science @OpenAthena. Previously @OpenVax @MountSinai @DEShawResearch