Peptide macrocycles such as those produced from protein catalyzed capture agent (PCC) screening are an important class of synthetic binder which have demonstrated great versatility against a variety of biological targets. These peptide macrocycles represent a special class of size and chemical functionality in the universe of protein binders, requiring a carefully curated computational toolkit. Here we predict and assess binding mode and efficacy of PCC-based agents developed against the SARS-CoV-2 spike protein. A range of computational techniques at the classical and quantum level are used to analyse forces driving the interaction for model mono- and biligand binders. Results are validated in the context of experiment.

Multimethod, multiscale computational assessment of peptide macrocycle binders for SARS-CoV-2

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.