MDRepo @mdrepo.bsky.social MDRepo is an open, community-contributed repository of molecular dynamics simulations for proteins
Eric Boittier @ericboittier.bsky.social deep learning enjoyer, science evangelist
Travis Wheeler @wheelerlab.org Professor, University of Arizona
Algorithms, Machine Learning, Data Resources
Computational Genomics, Drug Discovery, etc.
wheelerlab.org
Chris Mulligan @chrismulligan.bsky.social Scientist interested in how stuff gets across biological membranes. Also running, woodwork and gardening.
Chelsea Brown @chelseabrown.bsky.social Postdoctoral researcher in the Lewandowski, Stansfeld and Dowson labs @ Warwick | Former postdoctoral researcher in the Marrink lab @ Groningen University | Views are my own | She/her 🏳️🌈
https://orcid.org/0000-0003-2006-5015
@cristianrocharoa.bsky.social @cristianrocharoa.bsky.social 
Axel DESCAMPS @axel-descamps.bsky.social 
Jörg Grandl @jorggrandl.bsky.social Precision Biophysics and Neuroscience
Evi Gkeka @evigkeka.bsky.social Molecular modeler @Sanofi, #AppliedMathematics, #MolecularSimulations and #DrugDesign. Tango dancer and world traveler.
Gabriela K Popescu @popstarlab.bsky.social AAAS Board Member | Biophysical Society, Past President | Scientist and Professor | Mentor and Learner | ExtraVagant Granny
Alex Dickson @dicksonlab.bsky.social Developing new methods for molecular simulation. Likes: Data vis; ML; drug discovery; semicolons.
Kate Michie @kmichie.bsky.social Interested in Structural Biology, deep learning, NextFlow, HPC, viruses, missense mutations archaea, bacteria, evolution & random quirks of nature. (Protein Cosmos feed 🧶🧬) Leads a research group & Structural biology Facility,UNSW Sydney. Opinions my own.
Alex Holehouse @alexholehouse.bsky.social Associate Prof. at WashU School of Medicine; biophysics/biochem/evolution of intrinsically disordered proteins. How does nature encode function without a stable structure? We work in vivo / in vitro / in silico. He/him.
https://www.holehouselab.com/
Marc Lensink @marclensink.bsky.social CNRS scientist computational molecular biology. Mostly talking about life, travel, science and board games, unless it's something else. 
Vince Luca, PhD @thelucalab.bsky.social We use structure-guided engineering to design biologics & immunotherapies.
Associate Professor of Immunology,
Director - Center for Antibody & Protein Engineering (CAPE) @ Moffitt Cancer Center
www.thelucalab.org
YC Lin @yiechanglin.bsky.social Boya Postdoctoral Fellow @PKU | formally Corry Lab, ANU
MD simulations of lipids and membrane proteins
Like PIP2, I am negatively charged in the head
@jacob-kirsh.bsky.social @jacob-kirsh.bsky.social Physical chemist interested in structure, spectroscopy, and simulations of membrane proteins. Current: Postdoc in Bil Clemons lab @Caltech. Previous: PhD in Steve Boxer lab @Stanford.
Ute Hellmich @hellmichgroup.bsky.social Biochemistry/Structural Bio at Uni Jena and Cluster of Excellence 'Balance of the Microverse'
(Membrane) protein dynamics admirer, parasite aficionado and coffee addict.
Action against #NTDs!
www.hellmich-group.de 
Jeremy Schmit @schmitbiophysics.bsky.social Statistical mechanics & biophysics theorist. Emergent properties in biomolecules. Systems biology curious. Father, former athlete. Kansas State University Physics. Occasional appearance of Legos.
James Scott @dftheodicy-jscott.bsky.social Computational Chemist/ Chemical Physicist.
Currently Postdoc @ Kyoto University Packwood Group.
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
Marcelo D. Polêto @mdpoleto.bsky.social Computational Biochemist @ Universidade Federal de Viçosa (UFV) | Molecular simulations | Drude Polarizable FF | Enzyme engineering | Sustainability ♻️. Trying to grow my own agroforestry system 🌳🫒. he/him 🇧🇷
https://mdpoleto.github.io/
Jordan Shivers @jordanlshivers.bsky.social computational soft matter & biological physics
jordanshivers.github.io
Sonali Jadhav @sonalijadhav.bsky.social PhD Student, IISER Pune
Emilio Gallicchio @emiliogallicchio.bsky.social Professor of Physical Chemistry at Brooklyn College. Binding free energy models for structure-based drug design.
Paulo E. Abreu @g0shie.bsky.social Professor of Chemistry@Universidade de Coimbra. Chemistry, cooking, clarinets, symmetry, music, art, computers and programming all make me tick!
https://orcid.org/0000-0003-2393-0203
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/
Phill Stansfeld @pstansfeld.bsky.social Professor of Computational Biochemistry. School of Life Sciences & Department of Chemistry, University of Warwick. Molecular Modeller of Membrane Proteins, Bacterial Biogenesis & Antimicrobial Resistance.
Finlay Clark @finlayclark.bsky.social Postdoc in the Cole Group at Newcastle University interested in molecular mechanics force field development and free energy calculations.
Chris Brasnett @csbrasnett.bsky.social 
Pavan Behara @pavanbehara.bsky.social Computational chemist, doing CADD @ UCI's Center for Neurotherapeutics. Former chemical engineer turned drug hunter. Buffalonian at heart! Go Bills!!! 🏈
💊🧠💻🧬🧪
#తెలుగోడు
Disclaimer: Views expressed are my own, not those of my employer or affiliates.
@juliochagas.bsky.social @juliochagas.bsky.social 
Open Research and Public Engagement Roadmap @engagedroadmap.bsky.social Co-Creating Ireland's Public Involvement in Open Research Roadmap
ENGAGED is building a national roadmap to shape public involvement in open research in Ireland. We believe that research can and does play an important role in tackling societal challenges.
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/
Carol Pacheco @mcpl13.bsky.social Computational Chemist - Protein, peptides, small molecules, crystallization, self-assembly- nanoparticle. Molecular Dynamics, QM/MM, MMPBSA. Dog's mom, interested in music, coffee, food, sports...
Lily Wang @lilyminium.bsky.social Science lead at Open Force Field. Core developer at MDAnalysis. Has never met an opossum.
Owen Maresh @graveolens.bsky.social Mathematics Sorceror (sensory alchemist) at the Arctangent Transpetroglyphics Algra Laboratory (ATAL), I transflarnx mathematics into living rainbows. http://owen.maresh.info https://github.com/graveolensa,
Psoepbe-Tlaxtlal; (an undreamt splendour?)
@drdickieb.bsky.social @drdickieb.bsky.social Computational biophysicist, MD research scientist, & German Wednesday enthusiast. 🇮🇪🇬🇧🇪🇺 
Anik Mukhopadhyay @anik-mukhopadhyay.bsky.social Aspiring theoretical chemist interested in excited-state dynamics and electronic structure. Passionate teacher. Poet.
Horacio V. Guzman @gocompmodeling.bsky.social Physicist and engineer, into multiple scale models of proteins/RNA/membranes, polymers, scientific computing, more --> http://tinyurl.com/goCompModeling
Camilo Aponte-Santamaría @camiloaponte.bsky.social Computational biophysicist @ Max Planck Institute for Polymer Research, Mainz. 
A. Berçin Barlas @aysebercinb.bsky.social Computational Structural Biologist, PhD
Bianca Habermann @biancah0406.bsky.social Scientist, nature-lover, cyclist and climber in my free time
Dr. Jules Marien @marienj.bsky.social Postdoc in biophysics/biochemistry. Molecular dynamist. Tamer of IDRs and IDPs since 2022
(They/Them)
https://scholar.google.com/citations?user=4S1QUPgAAAAJ&hl=fr
Prof Christina Pagel @chrischirp.bsky.social Prof Operational Research , @UCL_CORU, passionate about health care, women in STEMs, defending liberal democracy (!). Member of @independentsage, posts personal. https://www.trumpactiontracker.info/
Jeremy Berg @jeremymberg.bsky.social Husband, Father, Grandfather, Datahound, Dog lover, Fan of Celtic music, Former NIGMS director, Former EiC of Science, Stand Up for Science advisor, Shananigator, Pittsburgh, PA
NIH Dashboard: https://jeremymberg.github.io/jeremyberg.github.io/index.html
Abby Dommer @abbydommer.bsky.social Postdoc in Molecular Dynamics Group at University of Groningen, NL | studying bioaerosols and airborne disease with computational chemistry
Giulia Palermo @giuliapalermo.bsky.social https://palermolab.com
Giulia Palermo Lab at the University of California, Riverside. Biophysicist passionate about Science & Art! In love with Nucleic Acids and Computational Science!
Gabriel Archanjo @garchanjo.com Co-founder at @BotCity (YC W22)
OSS Maintainer at MarvinJ and Marvin
Computer Scientist, AI, Open Source
Maria Kurnikova @mariak630.bsky.social Professor, Carnegie Mellon University; computational biophysicist and theoretical chemist
Carl T. Bergstrom @carlbergstrom.com Professor, UW Biology / Santa Fe Institute
I study how information flows in biology, science, and society.
Book: *Calling Bullshit*, http://tinyurl.com/fdcuvd7b
LLM course: https://thebullshitmachines.com
Corvids: https://tinyurl.com/mr2n5ymk
he/him
Open Free Energy @openfree.energy 
Josh Evans @synbiojosh.bsky.social PhD student in Petr Sulc's lab at ASU using computer simulations to study how DNA nanostructures self-assemble (& other fun stuff)
Laboratoire de Chimie Théorique @lct-umr7616.bsky.social The Laboratoire de Chimie Théorique (LCT) is a joint
@sorbonne-universite.fr & @cnrs.fr Research Center (UMR 7616) dedicated to Theoretical & Computational Chemistry (Paris, France).
#compchem #compchemsky #chemsky
@maro254.bsky.social @maro254.bsky.social 
jamelle @jamellebouie.net The real jbouie. Columnist for the New York Times Opinion section. Co-host of the Unclear and Present Danger podcast. b-boy-bouiebaisse on TikTok. jbouienyt on Twitch. National program director of the CHUM Group.
Send me your mutual aid requests.
Pedro Pessoa, PhD @pedropessoaphd.bsky.social Postdoctoral Researcher at Arizona State University
For a look at my research papers , tutorials and other scientific texts see my website https://pessoap.github.io/
Michelle McCully @mccullylab.bsky.social The McCully Lab at Santa Clara University studies the structure, dynamics, and function of proteins towards designing better ones.
sites.google.com/site/mccullylabscu
BS WashU | PhD UW | Postdoc UCSF | Assoc prof SCU
Acamama, PUI, family biking, Bay Area
Steven A. Lopez @stevenalopez.bsky.social Computational photochemist -Associate Professor of Chemistry at Northeastern University (he/his 🏳️🌈)
Mohammad Elious @mdeliousali.bsky.social PhD student in Huo Group at University of Rochester. My research is simulation of quantum dynamics and spectroscopy for condensed phase systems.
Laura Gagliardi @gagliardilaura.bsky.social Professor at the University of Chicago. Previously at U Minnesota and U Geneva. From Italy. I value a culture of diversity and solidarity.
https://gagliardigroup.uchicago.edu/
The Matter Lab @thematterlab.bsky.social The materials for tomorrow, today.
We are the Matter Lab at the University of Toronto, led by Professor Alán Aspuru-Guzik. Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics.
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.
Sébastien Lapointe ⚗️🏳️🌈 @slapointechem.bsky.social Canadian ¦ Application Scientist at Proto Manufacturing ¦ Organometallic and Inorganic Chemistry ¦ Crystallographer ¦ Previously at UBC, Warwick U., RUB, OIST, UdeM #chemsky #realtimechem. Here is a safe space for all!
Thomas Löhr @tlhr.bsky.social Head of Compute / Co-founder @bindresearch.org | Simulations, Drug Design, Disordered Proteins
Petr Slavicek @petrslavicek.bsky.social physical and computational chemist with interest in photochemistry, radiation chemistry and X-ray technologies 
Emily Weed-Nichols @emilyweednichols.bsky.social PhD in Biophysics, Structural and Computational Biology from the University of Rochester in the Grossfield Lab using Molecular Dynamics to develop new Opioid Overdose Therapeutics. (They/She) 🏳️🌈
Aphroditi Maria Zaki @aphroditizaki.bsky.social 
Mohammad AbuZubaid @abuzubaid.com Scientist 🥼, Chemist ⚗️, Physicist, Mathematician, Data Scientist .. etc
Linas Vilc @einulf.bsky.social Professor https://www.vu.lt/en, Principal researcher at http://eesg.ftmc.lt. Physical chemist. Electrochemist. Molecular modeler. Jack of all trades.
MitoCarriers @mitocarriers.bsky.social Home of mitochondrial transport proteins
Avner Schlessinger @schlessingerlab.bsky.social Computational biologist. Professor. Co-Director of Disease Mechanisms and Therapeutics Training Area
https://www.schlessingerlab.org/
@IcahnMountSinai. Opinions are mine. #DrugDesign #AI
RCSB Protein Data Bank @rcsbpdb.bsky.social RCSB PDB (RCSB.org) promotes a structural view of biology. Funded by NSF, NCI, NIAID, NIGMS, NIH, and DOE
Rita Strack @ritastrack.bsky.social Chief Editor of Nature Biomedical Engineering. Ph.D. Previously at Nature Methods. @rita_strack on the place formerly known as twitter.
Shashank Pant, PhD @spant18.bsky.social Sr. Scientific lead @ Eli Lilly | Computational chemist & biophysicist | PhD from @Illinois_Alma @tcbguiuc | Posts reflect my own views. 🇮🇳 | email- shashankpant.lko@gmail.com
Dirk Tomandl @dirk-tomandl.bsky.social CTO | Co-Founder | Cheminformatics & AI |Drug Discovery | Classical Music Composer
https://www.LinkedIn.com/in/DirkTomandl/
https://www.DirkTomandl.com/
Compositions: https://www.YouTube.com/playlist?list=PLbG6g-0Kt-BdSGGCO8d1pU2-Ni2n1DEbZ
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
Girinath Pillai @giribio.bsky.social Lead Scientist @ Sygnature Discovery, UK
Drug Discovery, CompChem, MD, Gen AI, Knime, ML
Posts are personal!
🇮🇳🇺🇸🇪🇪🇬🇧
Cem Sanga @cemsanga.bsky.social Computational Materials Scientist, Istanbul Technical University, Türkiye
@itu1773.bsky.social
James Rowe @jrowe2000.bsky.social PhD student at Imperial College London- interested in all things biophysics and biochemistry. I am currently working on modelling collagen and bone using molecular dynamics and DFT.
@matt-sinclair.bsky.social @matt-sinclair.bsky.social 
Shujie Fan @fansj.bsky.social Postdoc researcher at IOCB Prague.
David B. Sauer @davidbsauer.bsky.social Membrane Transporters, Ion Channels, Structural Biology, Bioinformatics... and other bits of fun
Purdue BS, UTSW PhD, NYUSoM PostDoc, Univ. of Oxford PI
davidbsauer.com
The Computational Spectroscopy Group at University of Groningen @compspecgroup.bsky.social Quantum Dynamics, Ultrafast Spectroscopy Simulations, Computational Chemistry, Theoretical Physics
computationalspectroscopy.eu
Atomscale @atomscale-ai.bsky.social (Formerly Atomic Data Sciences)
AI for atomic scale engineering: advanced materials + synthesis copiloting
christopher @christaffpher.bsky.social deep learning
@yuxuanzhuang.bsky.social @yuxuanzhuang.bsky.social 
Cristina Paulino @cpaulino.bsky.social Full Prof @BZH, Heidelberg Uni 🇩🇪, before in 🇳🇱 and🇨🇭, orig. from🇵🇹| #FirstGen, Passion for #MembraneProteins, #cryoEM, #StructuralBiology, #Biochemistry. Mentor & Mother | she/her
👉🏼 www.paulinolab.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
Biophysical Society @biophysicalsoc.bsky.social Official account for the Biophysical Society, founded in 1958 to lead the development and dissemination of knowledge in biophysics.
Philip Ball @philipcball.bsky.social Science writer and author of books including Bright Earth, The Music Instinct, Beyond Weird, How Life Works.
Marc van der Kamp @marcvanderkamp.bsky.social Computational biochemist (he/him), PI of the http://vanderkampgroup.com. Likes #enzymes & #compchem, #diversity #inclusion
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
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
Jason Yalim @yalim.bsky.social Sr. ML Eng. @ PayPal's GFP ML R&D.
Formerly Assistant Research Professor, Computational Research Accelerator, a supercomputing-adjacent unit @ Arizona State University. PhD Applied Math. on stratified fluid flows.
math.la.asu.edu/~yalim
Views my own
Tycho van der Ouderaa @tychovdo.bsky.social Postgraduate researcher (PhD) at Imperial College London and visiting researcher at the University of Oxford. Working on probabilistic machine learning.
Frank Noe @franknoe.bsky.social Scientist, #MachineLearning and #AI for Moleculear Sciences. Scuba Diver. Loves @cecclementi.bsky.social
Juliana Antonio @jantoniosantiz.bsky.social Theoretical and Computational Chemistry PhD Student, NSF GRFP, Mustang Fellow @smu
Lover of metals, QM/MM on heme proteins, organometallic chemistry, ML cheminformatics, and chemical bonding
Tanadet Pipatpolkai @willppk.bsky.social LKY fellowship - NTU
MD simulations of membrane proteins
PIP2 and lipids
Kushol Gupta @guptapenn.bsky.social Research Assistant Professor of Biochemistry and Biophysics | Director, Johnson Foundation Biophysics and Structural Biology Core Facility | Univ of PA | he/him