Our paper about our python tool for an automated Distortion/Interaction Activation Strain analysis is online in the Journal of Computational Chemistry and can be found here. The open access preprint can be found on the ChemRxiv, and the up to date code on GitHub.
Together with the Harran group (UCLA) we worked on a computational workflow to create a gigalibrary of composite peptidic macrocycles which is out now in PNAS. This workflow features CPMG the "Composi