Andreas GoetzMar 10

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

Scientific FrontlineMar 5
Scientists synthesized and characterized a single molecule with a half-Möbius electronic topology, representing the first experimental observation of electrons traveling through a structure in a previously unknown corkscrew-like pattern.
#ComputationalChemistry #QuantumScience #SolidStatePhysics #Physics #MolecularScience #sflorg
https://www.sflorg.com/2026/03/phy03052601.html
Researchers create a never-before-seen molecule and prove its exotic nature with quantum computing

For quantum computing, it is a concrete demonstration of a quantum simulation doing what it was designed to do

Porous IntelligenceFeb 27
Porous materials aren't just known as high-surface-area materials. They are also known for their unique geometrical features, topological features, and their thermodynamics.
This account explores computational & ML-driven discovery in porous frameworks:
Porous materials deserve better ML
#PorousMaterials #MaterialsML #ComputationalChemistry #MachineLearning
Beilstein-InstitutFeb 4

There's still time to register for TOMORROW's FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Beilstein-InstitutJan 28

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Beilstein-InstitutJan 22

Save the date 📅 Feb 5, 2026 🕒 3–4 pm CET

Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Show threadHoracio Pérez-SánchezJan 5
Looking forward to comparisons, experiences, and pointers to similar tools. #ComputationalChemistry #Enzymology #QMMM #MachineLearning #MolecularSimulation #MLforScience #ReactionMechanisms #DrugDiscovery #HPC #ChemRxiv 🧵 12/12
Brian SiegelwaxDec 16

The Dracarys Award: Classiq Quantum AI

For withstanding The Quantum Dragon’s relentless assault, I do hereby proclaim Classiq Quantum AI the fourth recipient of The Dracarys Award.

https://bsiegelwax.substack.com/p/the-dracarys-award-classiq-quantum

#QuantumComputing #MolecularSimulation #ComputationalChemistry #ClassiqPlatform #QuantumAI

Maciej SpiegelDec 8

🎉 New paper published with Prof. Pedro A. Fernandes, Dr. Ana Rita Calixto, and Roberto Pinto from Universidade do Porto!

We used QM/MM to map the catalytic mechanism of Bothrops asper sPLA2 (snake venom toxin) on the NOBA substrate.

The finding: A crucial mixed single-water/assisted water mechanism. This validates NOBA's use, giving researchers vital insights for anti-venom development! 🐍

🔗 https://doi.org/10.1016/j.biochi.2025.12.003

#SnakeVenom #sPLA2 #QM/MM #ComputationalChemistry

Maciej SpiegelNov 25

New paper in Physical Chemistry Chemical Physics (RSC). The quantum-chemical analysis shows encouraging photodynamic behaviour and ROS-forming potential in metal–hemin systems.

https://doi.org/10.1039/D5CP03186A

#QuantumChemistry #Photochemistry #PDT #ComputationalChemistry #RSC