Check out the latest release of QCxMS2 by @jogorges.bsky.social (@grimmelab.bsky.social) introducing CID. Thank you, Johannes, for interfacing it with ORCA as a QM engine!

#ORCAqc #ORCA6 #massspectrometry #CID #CompChem #ChemSky #CompChemSky

Sharing new breakthroughs and artifacts supporting molecular property prediction, language processing, and neuroscience Meta FAIR is sharing new research artifacts that highlight our commitment to advanced machine intelligence (AMI) through focused scientific and academic progress.

“Built with the high-performance quantum chemistry program package ORCA (Version 6.0.1), OMol25 contains simulations of large atomic systems that, until now, have been out of reach.” - Meta

#ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta

ai.meta.com/blog/meta-fa...

arxiv.org/abs/2505.08762

Amazing work and thank you very much for putting your trust into ORCA (@faccts.de & @orca-qc-official.bsky.social) to generate this impressive dataset!

#ORCAqc #ORCA6

Probing for invisible neutrino decay with ORCA6 - KM3NeT Probing the data collected with ORCA6 for invisible neutrino decay. Resulting constraint on the decay parameter is already compatible with other measurements and predictions.

A new #KM3NeT paper about invisible #neutrino decay.
Using data from #ORCA6 the measured constraint on the decay parameter is compatible with those fitted from other neutrino experiments or predicted for future experiments.

www.km3net.org/probing-for-...

Virtual Winter School on Computational Chemistry - Workshop - ORCA 6 Online congress discussing state of the art computational chemistry

Join us at the free Virtual Winter School on Computational Chemistry and learn more about the features of ORCA 6! The ORCA workshop starts on Thursday, January 30th at 2 pm CET. The program and more information can be found here:

winterschool.cc/program/day-...

#ORCAqc #ORCA6 #VWSCC #ChemSky

Quantum decoherence with ORCA6 - KM3NeT Quantum decoherence in neutrino oscillations with ORCA6

Search for quantum decoherence in neutrino oscillations with six detection units of KM3NeT/ORCA

KM3Net paper published in arXiv, submitted to Journal of Comology and Astroparticle Physics

km3net.org/7906-2/

#quantum #decoherence #neutrino #oscillations #KM3NeT #ORCA6

Neutrino oscillations with ORCA6 - KM3NeT Measurement of neutrino oscillation parameters with only 5% of ORCA's final volume and during limited observation time.

Measurement of neutrino oscillation parameters with the first six detection units of KM3NeT/ORCA

Paper on arXiv, accepted by JHEP

#ORCA6 #KM3NeT #neutrino #oscillations

www.km3net.org/neutrino-osc...

Large molecule, huge explicit solvation shell — let's see how much my absorption spectrum improves after optimization and computation using ONIOM! #compchem #chemsky #ORCA6

The academic version of ORCA 6.0.1 (FACCTs & MPI Kofo) can now be downloaded via the ORCA forum (orcaforum.kofo.mpg.de/app.php/portal).

ORCA 6 release talks: youtube.com/@faccts_orca

Manual: www.faccts.de/docs/orca/6....

Tutorials: www.faccts.de/docs/orca/6....

#ORCA6 #ORCAqc #CompChem

The new bugfix version ORCA 6.0.1 (FACCTs & MPI für Kohlenforschung) will be released tomorrow, November 5th 2024. The download of the academic version will be possible via orcaforum.kofo.mpg.de), stay tuned!

#ORCAqc #ORCA6 #CompChem #QuantumChem

Implicit Solvation Models - ORCA 6.0 TUTORIALSContentsMenuExpandLight modeDark modeAuto light/dark mode

With ORCA 6 (FACCTs & MPI Kofo), openCOSMO-RS became part of its versatile solvation toolkit. Check out the new paper on its most recent parameterization (doi.org/10.1016/j.fl...) and try it yourself with our tutorial.

www.faccts.de/docs/orca/6....

#ChemSky #ORCAqc #ORCA6 #Solvation #CompChem

The 16th Latin American Conference on Physical Organic Chemistry (CLAFQO-16) starts on November 4th in Florianópolis, Brazil! Bernardo de Souza (@bernadsz.bsky.social) will give a presentation on the new Global Optimizer AlgoriThm (GOAT) in ORCA 6 (FACCTs & MPI Kofo).

#ORCAqc #ORCA6 #CLAFQO16

Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set RTCONF55-16K is a new, reactive conformational data set based on cost-efficient methods to assess different conformational analysis protocols. Our reference calculations underpinned the accuracy of th...

Large benchmark sets require an efficient QM software like ORCA (@FACCTs_ORCA & MPI Kofo) both to generate them and to test new methods. With ORCA 6, many tasks became even faster. Try it out, it's completely free for academic use!

#ORCAqc #ORCA6 #CompChem #ChemSky

pubs.acs.org/doi/10.1021/...

1.3 Å Crystal Structure of E. coli Peptidyl–Prolyl Isomerase B with Uniform Substitution of Valine by (2S,3S)-4-Fluorovaline Reveals Structure Conservation and Multiple Staggered Rotamers of CH2F Groups (2S,3S)-4-Fluorovaline (FVal) is an analogue of valine, where a single CH3 group is substituted by a CH2F group. In the absence of valine, E. coli valyl-tRNA synthetase uses FVal as a substitute, enabling the production of proteins uniformly labeled with FVal. Here, we describe the production and analysis of E. coli peptidyl–prolyl isomerase B where all 16 valine residues have been replaced by FVal synthesized with a 13C-labeled CH2F group. Although the melting temperature is lower by about 11 °C relative to the wild-type protein, the three-dimensional protein structure is almost completely conserved, as shown by X-ray crystallography. The CH2F groups invariably populate staggered rotamers. Most CH2F groups populate two different rotamers. The increased space requirement of fluorine versus hydrogen does not prohibit rotamers that position fluorine next to a backbone carbonyl carbon. 19F NMR spectra show a signal dispersion over 25 ppm. The most high-field shifted 19F resonances correlate with large 3JHF coupling constants, confirming the impact of the γ-gauche effect on the signal dispersion. The present work is the second experimental verification of the effect and extends its validity to fluorovaline. The abundance of valine in proteins and structural conservation with FVal renders this valine analogue attractive for probing proteins by 19F NMR spectroscopy.

NMR properties are an important part of the spectroscopic toolbox of ORCA 6 (@faccts-orca.bsky.social & MPI Kofo). Jackson, Otting and coworkers recently used calculated 19F NMR properties to study structural effects in proteins.

doi.org/10.1021/acs....

#ORCAqc #ORCA6 #NMR #ChemSky #CompChem

Bluesky now has over 10 million users, and FACCTs was #8,784,428!

#ChemSky #ORCAqc #ORCA6

The first Quantum Mechanics in Pharma meeting starts today! Don't miss Christoph Riplinger’s (@faccts-orca.bsky.social) talk about "High-accuracy QM in life sciences: From drug properties to binding modes" at 15.40 (3:40 pm).

#ORCAqc #ORCA6 #CompChem #QuantumChem #PharmaChem #QMinPharma24 #ChemSky

Save the date! We (@faccts-orca.bsky.social)will visit the 18th German Conference on Cheminformatics (GCC 2024, @gdch.bsky.social) in Bad Soden am Taunus, Germany from November 3rd to 6th. Visit us to find out more about us and our tools.

#GCC2024 #ORCA6 #CompChem #ChemInformatics #ChemSky

FACCTs FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.

Missed the ORCA 6 Release Event? No problem, all talks are now available on our YouTube channel (youtube.com/@faccts_orca), the academic (MPI Kofo) ORCA channel (youtube.com/@orcaquantum...), and the ORCA forum (orcaforum.kofo.mpg.de/app.php/portal).

#ORCAqc #ORCA6 #CompChem #QuantumChem #ChemSky

Let's wake up at 3 AM for the big ORCA 6 release event? Of course!!! #compchem #orca6

Let's wake up at 3 AM for the big ORCA 6 release event? Of course!!! #compchem #orca6