Our paper on the new #ORCA #Python Interface (#OPI) has made it onto the front cover of #JCTC (@acs)!
https://pubs.acs.org/toc/jctcce/22/10
A huge thank you to the amazing ORCA community for all the feedback and support so far. Keep enjoying ORCA and OPI!
Well May is almost gone(!!) which goes to show how busy it’s been for me. I’m still intending on releasing a 2.1 version on 02-June (6/02 here in the US) which will include significant performance improvements (~20-25x faster orbitals and density rendering & 6-10x faster geometry optimizations) and some work on conformer / trajectory properties. ✨ Features Extend PlotConformer scan coordinate support by jcerezochem · Pull Request #2840 · OpenChemistry/avogadrolibs · GitHub Enable "D"...
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
Some days I feel like this RNA model I just made. A lot broken and twisting in mysterious ways.
With ORCA’s ExtOpt interface and our orca-external-tools package, MLIPs such as #UMA can be used in #ORCA for geometry optimizations GOAT and more.
Check out the work by Ess and co-workers, who use this functionality to investigate MLIPs as DFT surrogates for the computational evaluation of homogeneous transition-metal catalytic energy landscapes.
ExtOpt Tutorial: https://www.faccts.de/docs/orca/6.1/tutorials/workflows/extopt.html
Relative Binding Free Energy (RBFE) calculations are essential for drug discovery but are often hindered by high computational costs and limited reliability for complex transformations. Here, the authors introduce the Dual-LAO framework integrating Lambda-ABF-OPES, dual topology, and dual-DBC restraints, that accelerates RBFE calculations by 15 to 30 times, maintains high accuracy and tackles previously prohibitive molecular changes.
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
FACCTs
Viktor Tokariev 🇺🇦
Avogadro Project
Piia Bartos
Jean-Philip Piquemal
< Matteo | Cavalleri >
Evan Spotte-Smith (they/them)