The Rosetta Modeling Suite is a Monte Carlo based biomolecular simulation platform. Rosetta is primarily used for the folding of 3-dimensional protein structures from primary sequence, protein-substrate docking, and functional design. Core to the functionalities of Rosetta are the representation of protein structure, protein movers, and score functions. Here, we tailor Rosetta for specific applications by modifying core Rosetta tools based on rational design as well as statistical optimization using experimental data sets. Our customized Rosetta score functions are able to predict an assortment of data, including unnatural amino acid positional effects in proteins, logP values for peptides, and the recognition of substrates by proteases. The optimization of Rosetta for specific applications using empirical results increases Rosetta’s scope and leverages its ability to be added to the Chemist’s toolkit.

Redesigning Rosetta for the practical chemist’s toolkit

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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