🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

🚀 Meet Dr. Carlos Bueno, a 2024-25 MolSSI Software Fellow advancing advancing the AWSEM ecosystem and open-source protein modeling software. Learn more about his journey of innovation & discovery under the mentorship of Dr. Jessica Nash at our website!🔎 molssi.org/carlos-bueno-f…

Do you apply ML in force fields or free energy calcs to drug discovery? Submit an abstract by 4/16 for the Pacifichem 2025 symposium (in Honolulu), Machine Learning for Calculating Accurate Protein-Ligand Binding Free Energies for Drug Discovery (CLH019). pacifichem.org

🚀Register before May 16 for this summer's MERCURY Conference (July 23-25) & FREE MolSSI Workshop (July 21-22), with the latter focusing on Python-based data analysis of QM-calculated spectroscopic data. Don't miss out! 🎯 #compchem chem.pitt.edu/mercury-confer…

🚀 Exciting news! Former MolSSI Software Scientist Susi Lehtola & Affiliate Lori Burns share authorship of an arXiv pub describing OpenOrbitalOptimizer—a reusable, modular library for orbital optimization & self-consistent field calculations! Check it out! arxiv.org/abs/2503.23034

Have a look at a new co-authored pub in JCTC from former MolSSI Software Fellow (and lead author!) Jeremy M.G. Leung describing "Unsupervised Learning of Progress Coordinates during Weighted Ensemble Simulations: Application to NTL9 Protein Folding." 😀👀 doi.org/10.1021/acs.jc…

Do you apply ML in force fields or free energy calcs to drug disc? Submit your abstract by TOMORROW for the Pacifichem 2025 symposium (in Honolulu), Machine Learning for Calculating Accurate Protein-Ligand Binding Free Energies for Drug Discovery (CLH019). pacifichem.org

😀Former MolSSI Software Fellow Ericka Miller has coauthored a new JCP pub detailing “Numerically stable resonating Hartree–Fock,” indicating that the matrix adjugate approach to ResHF will help advance other nonorthogonal electronic structure methods. 👋 doi.org/10.1063/5.0246…

🔥 Big News! 🔋⚡ The MolSSI and General Motors Battery Systems Multiscale Modeling and Simulation group are teaming up! Together, we're enhancing SEAMM (molssi-seamm.github.io) to push the boundaries of lithium battery simulations. Get ready for cutting-edge advances in battery modeling!

🎉 Big news! MolSSI is now offering high-quality courses on Udemy! Our "Intro to Quantum Chemistry" course is ideal for undergrads & grads diving into Gaussian-based simulations. Get 85% off with code: D8A475313E0A94E03FFB. Offer ends May 18! Enroll via: shorturl.at/vL3fr

👏Former MolSSI Software Fellow, Evan Pretti, is lead author of a new JPC-B publication: “Characterizing the Sequence Landscape of Peptide Fibrillization with a Bottom-Up Coarse-Grained Model.” Have a look!👀🖥️ pubs.acs.org/doi/10.1021/ac…

Join two MolSSI Software Scientists Jessica Nash & Levi "Xans" Naden, with Paul Craig & Patrick Walters, for the "Crash Course: Python For Cheminformatics-Driven Molecular Docking" on May 1st at 1pm EST hosted by rcsb pdb 💉🧬💻🔬💊🌱🧠🦠. Videos to be uploaded later. rcsb.org/news/feature/6…

“New Model Predicts a Chemical Reaction’s Point of No Return,” as newly reported by MolSSI friend, MIT Prof. Heather Kulik (& colleagues), enabling chemists to use this quick computational method to design more efficient reactions yielding useful compounds news.mit.edu/2025/new-model…

🚀 REMINDER: Apply by May 15 to take part in MolSSI's ACT-CMS Community Workshop: Empower Your Teaching with Python Programming! Scheduled for July 9–10 at Cal Poly San Luis Obispo 💻 Travel awards available! Details & apply here: molssi.org/join-the-act-c…

👏Former MolSSI Software Fellow, Anja Conev, is lead author (with Software Scientist Jing Chen) of a new pub in JMB: “DINC-Ensemble: A Web Server for Docking Large Ligands Incrementally to an Ensemble of Receptor Conformations .” Have a look!👀🖥️ doi.org/10.1016/j.jmb.…

🚨 Calling All Future PhDs! Passionate about Generative AI and Machine Learning for Materials Science? 🌟 Two funded PhD positions are open within the Dept. of Computer and Information Science, Linköping University, Sweden 🇸🇪! 📅 Apply by May 26, 2025 liu.se/en/work-at-liu…

🚨 New on arXiv: Meet El Agente Q, an autonomous AI agent for quantum chemistry, which turns natural language prompts into full quantum chemistry workflows—no manual setup needed. Have a look! 🧪 LLM-based 🧠 Hierarchical memory ⚙️ Dynamic tool use 📄 arxiv.org/abs/2505.02484

📢 Registration is now open for the Computational Medicinal Chemistry School (Sept 10–12, Novartis Campus, Cambridge, MA), which is designed to narrow the gap between academic training & real-world drug discovery. Sign up soon! 🔗 compmedchem.org #compchem

🚨 Density Functional Theory (DFT) lessons are now part of MolSSI's quantum chemistry Udemy course! Learn the fundamentals of DFT and how to produce publishable results using functionals. Major sale until May 22! Enroll now via this link!👀🪇 udemy.com/course/introdu…

🪇Former MolSSI Software Fellow, Joshua Rackers, contributed to a new ArXiv Pub: "The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models,” describing a large-scale dataset composed of more than 100 million (DFT) calculations. Check it out! 👀 arxiv.org/abs/2505.08762

Just released in arXIv: “Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations,” describing a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. Have a look! arxiv.org/abs/2505.08195