UCSF ChimeraX version 1.11 has been released!

This will be the last release to support Red Hat Enterprise Linux 8 and
its derivatives.

ChimeraX includes user documentation and is free for noncommercial use.
Download for Windows, Linux, and MacOS from:
https://www.rbvi.ucsf.edu/chimerax/download.html

Updates since version 1.10.1 (July 2024) include:

- 2D Labels and Arrows GUI
- Boltz 2 structure prediction of proteins, nucleic acids, and
small-molecule ligands, with affinity prediction
- Boltz 2 batch ligand-binding predictions (many ligands to same receptor)
- General minimization (including ligands) with Minimize Structure tool
and "minimize" command
- new ViewDock interface (replacing previous ViewDockX)
- new types of trajectory plots: H-bonds, RMSD
- save trajectory plots to image file
- Thermal Ellipsoids GUI
- "chirality" command to report stereocenter chirality
- save/restore scenes including atomic, ribbon, and volume styles and
coloring; more to be added later

For details, please see the ChimeraX change log:
https://www.rbvi.ucsf.edu/trac/ChimeraX/wiki/ChangeLog

Mol* (/'molstar/) is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data

High-performance graphics and data handling of the Mol* Viewer allow users to simultaneously visualise up to hundreds of (superimposed) protein structures, play molecular dynamics trajectories, render cell-level models at atomic detail with tens of millions of atoms, or display huge models obtained by I/HM such as the Nuclear Pore Complex.

https://molstar.org

⚛️ CELEBRATING 100 YEARS OF QUANTUM CHEMISTRY ⚛️

🎉 As we close 2025, we celebrate a full century since quantum mechanics revolutionized chemistry! From Heisenberg's matrix mechanics (1925) to today's computational chemistry, our field has been transformed.

🧪 I've created an interactive timeline featuring the quantum revolution in chemistry:

✨ 150+ pivotal discoveries
👨‍🔬 Schrödinger equation, molecular orbitals, valence bond theory
🔬 Hückel, Pauling, Mulliken, Roothaan, and many more
💻 From hand calculations to modern DFT
🎨 Beautiful, searchable interface

Explore milestones like:
- Schrödinger's wave equation (1926)
- Pauling's chemical bonding theory (1928)
- Molecular orbital theory (1927-1932)
- Born-Oppenheimer approximation (1927)
- And much more through contemporary quantum chemistry!

🔗 Access the Interactive Timeline https://claude.ai/public/artifacts/b043caba-d1fb-457a-a600-db0f6d689571

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🎄 Happy Holidays, Quantum Chemists! 🎁

May your calculations converge, your basis sets be complete, and your holidays be filled with joy!

Wishing everyone peaceful celebrations and an inspiring 2026! ✨

_"Chemistry is quantum mechanics in action!"_

#QuantumChemistry #ComputationalChemistry #Quantum100 #HappyHolidays #MolecularOrbital

BondCraft Core

Sketch Freely - Draw Precisely

BondCraft is an intuitive, browser-based chemical structure editor. Create complex molecules, mechanisms, and publishable figures without installing any software.

Key Features:

* Zero friction: It runs entirely in the browser with no login or download needed.
* Smart Chemistry: It automatically calculates implicit hydrogens (handling expanded octets for Sulfur/Phosphorus) and computes formal charges in real-time.
* Validation: The system highlights impossible atoms (like pentavalent carbons) with a "Red Wavy Halo" to warn you if you break the Octet Rule.
* Stereochemistry: Automatic assignment of (R)/(S) configurations based on full CIP Priority Rules.
* Export: You can copy canonical/isomeric SMILES strings directly or export high-quality SVG and PNG images. You can also save and load your projects.
* Multilingual: The interface is available in English, Spanish, French, German, and Italian.

https://www.bondcraft.net

🌞 SO3LR v0.1.0 is out!

A major update to our open-source machine-learned force field for (bio)molecular simulations. This release adds a unified command-line interface (opt, eval, nve, nvt, npt), fine-tuning support, seamless restarts, and improved performance (2x faster npt). We also expanded the documentation with new examples, including a Colab notebook you can run directly in the browser. It's been great to see more people trying SO3LR and sharing feedback!

code: https://github.com/general-molecular-simulations/so3lr
paper: https://doi.org/10.1021/jacs.5c09558

Happy new year, folks!

#Postdoc (2Y) in Marseille:
Exciton transport in bioinspired DNA-templated light-harvesting networks. NEGF, exciton-vibration, decoherence; close link to experiments.

Deadline: 23/1
Start: 27/4
More info: fabienne.michelini @ univ-amu.fr

#QuantumTransport #CompChem

Berkeley Lab: Hybrid Simulation Reveals How Electrons Drive Chemical Reactions in Liquids

A team of researchers, including Berkeley Lab Alvarez Fellow Pinchen Xie, has develo - https://www.hpcwire.com/off-the-wire/berkeley-lab-hybrid-simulation-reveals-how-electrons-drive-chemical-reactions-in-liquids/