Update on the last post about two similar structures differing by ~ 33 kcal/mol. We split intro three fragments and saturated with Hs to check the contribution per fragment.

The large total energy difference is explained trivially from a sum of the frag. contribution. 1/3

#compchem

How complicated is the conformational space of molecules? Here is a fun one I found working on something:

These two structures have an RMSD of 0.45 Angs, but are **40 kcal/mol** apart in energy! I double checked, that's not a mistake, and the energy level was high.

Never underestimate!

#compchem

ORCA 6.1 is out! Now integrating ML potentials with the ExtOpt driver.

Here is the resulting ensemble of a GOAT conformational search using the UMA machine-learning model potential on a Pd-carbene metal complex.

Might be interesting for your research too @samblau.bsky.social

Now one can also do the new automatic coarse-graning of any potential, and run an optimization where each residue is treated as a single particle.

Here is how it looks like in the end, with GFN-FF used as basis. Each residue only moves as a whole, as expected. Come to the event for more!

2/2

Working on the presentation for the ORCA 6.1 release event (next Tuesday, 17/06!). Here's a fun example of some new features.

I took the protein+ligand 7PFM, used the new fragmentation tool (by N. Foglia) to automatically split it into all its residues and the ligand (differentiated by color). 1/2

Quick follow up to the paper: here is GOAT doing a conformational search of a ligand on a protein pocket, including a few waters. The protein was frozen but does not need to be.

All done in ORCA6 using QM/MM for the PES.

Have fun with it! 😀 #compchemsky 🧪

onlinelibrary.wiley.com/doi/abs/10.1...

The Global Optimization AlgoriThm - GOAT - paper was accepted! Will post more once there is more info 🐐

And here is the algorithm folding an Alanine10 for now as a teaser 😆

😂 Couldn't resist sharing our small #dogsofcompchem too. Poor Fanta taking a nap after helping with all the new development.

"and after buying all the real-state, the Boomers had still so much money left that they created a VC game where Millennials would fight against each other's dreams for a better world.

Sadly, after the 2020 Pandemic, leather couches became too expensive and the games were over"