RINRUS: A Toolkit for the Construction of Reproducible and Reliable QM-Cluster Models of Enzyme Active Sites | ChemRxiv Effectively constructing an enzyme active site model is not only the most important task involved in quantum mechanical (QM) modeling of enzymes, it is also one of the most difficult. Without widely agreed-upon standards for selecting, truncating and ...

I am stoked to share the pre-print for our walkthrough and review of applications with RINRUS (residue interaction network residue selector) the Python package my group has been working on for ~10 years to standardize and automate QM-cluster model construction!
chemrxiv.org/doi/full/10....

#chemnobel #chemsky #ozchem

Don’t forget!!!

#DFTPoll 2025 closes soon

www.marcelswart.eu/dft-poll/ind...

Domi (left) and Saghar (right) showing off their certificates stating that they won the ACS Division of Chemical Information’s Scholarship for Scientific Excellence

What an awesome @acs.org meeting for the University of Memphis’ comp chem postdocs - we won 2/3 CINF division scholarships for scientific excellence! #ACSFall2025