Dear Computational and Quantum Chemistry followers ⚛️ :

During the last weeks, we have been receiving in the Comp Chem group a huge quantity of spam messages from fake accounts and bots with cryptocurrency scams and Not Safe for Work (NSFW) content. Clicking into those malicious links can lead to hacking, data stealing, identity theft and so on. In order to reduce the risk of dangerous content reaching this group, we've added two group manager bots which are constantly looking for any intrusion.

If you see a doubtful message, you can report it via Rose bot with the command \report, or via tagging the admins @<admin>.

Let's keep ourselves safe on the internet and make the stay in the group the most pleasant to all members. Cheers and have a nice weekend.

The other bot which is managing this group is Protectron. Protectron will ban automatically any user who sends cryptoscams or NSFW content.

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

---

🎄 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/