#compchem — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #compchem, aggregated by home.social.
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Very happy to share this paper displaying Alok Mahata's excellent work! 1/2
#chemsky #realtimechem #compchem
Introducing Diradicaloid Thiele's Hydrocarbon Derivatives as Ligand in Transition Metal Chemistry - Mahata - Angew. Chem. onlinelibrary.wiley.com/doi/10.1002/...
Introducing Diradicaloid Thiel... -
Do you use Avogadro? We'd like some feedback:
No personal information is required - just a few minutes of your time.
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#RobSelects preprint of the week #ChemRxiv: Reformulating g-xTB in the overlapping subsystem-based divide-and-conquer approach. #compchem https://doi.org/10.26434/chemrxiv.15007156/v1
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Do you use Avogadro? We'd like some feedback:
No personal information is required - just a few minutes
#compchem #chemsky
forms.gle/FqNo8xe9KMPH...
Avogadro Community Feedback -
Avogadro now has over 25 Python plugins for:
- input generation for common programs
- partial charges and electrostatics
- reading and writing file formats through cclib
- forcefields and ML potentials
- building and analysis commands
What are some tools you'd like to see? #compchem -
One of the main selling points of @[email protected] was that it was diamond open access. I loved it. I was always happy to submit there. I recommended it highly.
Now, it's going to be just another society journal taking grant money.
No more ChemSci for me, if I can avoid it.
⚗️ #CompChem
RE: https://bsky.app/profile/did:plc:5rionke2tykys5yn5a6xspzb/post/3msglfcqwhc25 -
Finally out in J. Phys. A: Math. Theor.: "Quantum Circuits for the Metropolis-Hastings Algorithm".
With these quantum walks, the end-to-end quadratic speedup holds for MH Markov Chain Monte-Carlo simulations.
Stellar work by B. Claudon. #quantumcomputing #compchem -
New video! An intro to a molecular dynamics project for polymers using #Julia #JuliaMolSim #Molly.jl This is an overview of the idea and in future videos I will delve into the code, and the progress of the project!
#compchem #chemsky #science #compchemsky
youtu.be/OrYavnmyyOo
Molecular Dynamics of Polymers... -
Silly question: how would I write a program to evaluate the molecular integrals required for Hartree Fock in a basis set of slater type orbitals?
I want to eventually write a quantum chemistry code that DOESN'T use gaussians. Just as a learning exercise. I know the integrals aren't as tractable but still. I'd be willing to do it numerically or something like that.
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Hey people!
I'm a physics undergrad who wants to go on to do computational chemistry. Still early on, but I'm eventually aiming to get my PhD.
I currently have an undergrad research project where I'm using DFT to model glasses, and I am also attempting to teach myself the basics of MD and quantum chemistry.
I know I'm not an expert. I'm just starting out. Please have grace.
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I am deeply honored & thrilled to have been elected Vice President (& future 2028 President) of the 𝐈𝐧𝐭𝐞𝐫𝐧𝐚𝐭𝐢𝐨𝐧𝐚𝐥 𝐒𝐨𝐜𝐢𝐞𝐭𝐲 𝐨𝐟 𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐁𝐢𝐨𝐥𝐨𝐠𝐲 𝐚𝐧𝐝 𝐏𝐡𝐚𝐫𝐦𝐚𝐜𝐨𝐥𝐨𝐠𝐲 #ISQPB
I look forward to serving this vibrant community of computational scientists #compchem #compbio #machinelearning #biophysics
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#compchem 𝐁𝐫𝐞𝐚𝐤𝐢𝐧𝐠 𝐭𝐡𝐞 𝐒𝐩𝐞𝐞𝐝 𝐋𝐢𝐦𝐢𝐭 𝐢𝐧 𝐍𝐞𝐮𝐫𝐚𝐥 𝐍𝐞𝐭𝐰𝐨𝐫𝐤 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬!
I am thrilled to share our latest paper published in JCTC : "𝐅𝐚𝐬𝐭𝐞𝐫 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫-𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬 𝐰𝐢𝐭𝐡 𝐍𝐞𝐮𝐫𝐚𝐥 𝐍𝐞𝐭𝐰𝐨𝐫𝐤 𝐏𝐨𝐭𝐞𝐧𝐭𝐢𝐚𝐥𝐬 𝐯𝐢𝐚 𝐃𝐢𝐬𝐭𝐢𝐥𝐥𝐞𝐝 𝐌𝐮𝐥𝐭𝐢𝐩𝐥𝐞 𝐓𝐢𝐦𝐞-𝐬𝐭𝐞𝐩𝐩𝐢𝐧𝐠 𝐚𝐧𝐝 𝐍𝐨𝐧𝐜𝐨𝐧𝐬𝐞𝐫𝐯𝐚𝐭𝐢𝐯𝐞 𝐅𝐨𝐫𝐜𝐞𝐬"
Paper: https://pubs.acs.org/doi/10.1021/acs.jctc.6c00653
Updated preprint: https://arxiv.org/abs/2602.14975No fine-tuning steps, easier to implement & can maintain accuracy while providing maximum efficiency.
Implemented in Tinker-HP!
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Reading paper by Rath & Booth (Nat. Comm. 2026) on accelerated MD and eigenvector continuation method... Am I missing something, or 2-body transition density matrix is not needed? If only e-n potential changes, 1-body tRDM should be enough due to $\mel{\psi_1}{H_3}{\psi_2} = 0.5 * (S_12 (E_1 + E_2) + \mel{\psi_1}{\Delta_32 + \Delta_31}{\psi_2}$.
#CompChem #ChemChat -
We're still working... @[email protected] reports on new speedups coming in v2.1 scheduled for June 02 (6/02 in the states 😉) - 20-25x faster orbital and density calculations - 6-8x faster geometry optimizations using an adaptive FIRE+L-BFGS method discuss.avogadro.cc/t/may-2026-d... #compchem
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Brute force simulations.
"These proteins should form a pore through which RNA can pass."
Me: Manually places the RNA in the middle of the proteins on a membrane and hopes for a miracle (or a pore).
#compchem #simulation #moleculardynamics #proteinStructure #rna #protein #academicchatter #chemistry #pymol
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Some days I feel like this RNA model I just made. A lot broken and twisting in mysterious ways.
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New paper published in Communications Chemistry with the
Qubit Pharmaceuticals team led by N. Ansari: "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations"(#Openaccess). #compchem #drugdesign
F. Aviat, J. Hénin L. Lagardère.
https://www.nature.com/articles/s42004-026-02022-6 -
Cinvestav is a giant of research, Mérida🇲🇽 is a gem, and Gabriel Merino a maestro of aromaticity. This is dream # Chemjob, apply!
📍 Cinvestav Mérida, Mexico
📅 Application deadline: May 31st, 2026 -
#Publication review #compchem 💡Rethinking AI architecture for molecular simulations A simple transformer-based model challenges the role of physical constraints in molecular dynamics simulations. More: t1p.de/0k8gc @[email protected] @[email protected] #AI #research #compchemsky 💻⚗️
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One week of Avogadro 2.0 highlights - and we're just getting started…
Download: https://avogadro.cc/install/
Join the community: https://discuss.avogadro.cc/Thanks to everyone who contributed to making this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️
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One week of Avogadro 2.0 highlights - and we're just getting started… Download: avogadro.cc/install/ Join the community: discuss.avogadro.cc Thanks to everyone who helped make this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️ #opensource #openscience #compchem
