Promoting fundamental research on advanced computational methods
#PLUMED is a plugin for enhanced sampling and analysis of #moleculardynamics simulations | plumed.org
Research scientist & computational chemist at Berkeley Lab using HT DFT workflows, machine learning, and reaction networks to model complex reactivity.
never met an actinide I didn't like
🇨🇦👩💻⚛ DKO Research Fellow and computational chemist @ University of Manchester
Prof @ U. Toronto - PI @ SGC - CACHE challenges - Computational chemistry- Structural bioinformatics - Biophysics
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
machine learning drug discovery scientist @ iambic tx | neuralplexer developer
computational biophysicist, glycoscientist, feminist, jewish, lover of sufjan stevens. she/they 🏳️🌈 ✡︎
📍 sf/nyc
CNRS researcher working at the Laboratoire de Biochimie Théorique (LBT), in the Institut de biologie physico chimique (IBPC) in Paris.
#RNA #Enzymes #compchem #molecularSimulations
#compchem | organic semiconductors | functional biomaterials | polymers | @mdanalysis core dev | made in Sardinia 🏳️🌈 she/her
Ad Astra Fellow, Asst. Prof. of Digital Chemistry, @ucddublin.bsky.social |
Editor, @joss-openjournals.bsky.social |
Personal: espottesmith.github.io |
Research group (@coreacter.org): CoReACTER.org |
orcid.org/0000-0003-1554-197X |
All opinions mine
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.
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.
Computational chemist, curious about the atomic-scale structure of materials & ML for chemistry. Professor of Materials Chemistry at the University of Oxford
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.
Research Chemist. Food motivated. Being a scientist/mom takes up all my time. She/her. #compchem Views are my own!
Computational Chemist @ LNBR/CNPEM
Molecular Dynamics | Quantum Chemistry | Machine Learning
Scientific software engineer & computational structural biologist, #molstar web molecular graphics developer.
Solid-state computational physicist turned theoretical enzymologist/computational chemist. Cat dad of three.
Machine Learning, {Org, Med, Comp} Chem, RL/Planning, AI-assisted Scientific Discovery & Creativity, Music. ELLIS Scholar. Team Lead at Microsoft Research AI for Science. 2xDad
Computational biochemist (he/him), PI of the http://vanderkampgroup.com. Likes #enzymes & #compchem, #diversity #inclusion
