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The Rosetta All-AtomEnergy Function forMacromolecularModeling and Design Rebecca F. AlfordAndrew Leaver‐FayJeliazko R. Jeliazkov2017 год

The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
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Аннотация: Over the past decade, the Rosetta biomolecular modeling suite has informed diverse biological questions and engineering challenges ranging from interpretation of low-resolution structural data to design of nanomaterials, protein therapeutics, and vaccines. Central to Rosetta's success is the energy function: a model parametrized from small-molecule and X-ray crystal structure data used to approximate the energy associated with each biomolecule conformation. This paper describes the mathematical models and physical concepts that underlie the latest Rosetta energy function, called the Rosetta Energy Function 2015 (REF15). Applying these concepts, we explain how to use Rosetta energies to identify and analyze the features of biomolecular models. Finally, we discuss the latest advances in the energy function that extend its capabilities from soluble proteins to also include membrane proteins, peptides containing noncanonical amino acids, small molecules, carbohydrates, nucleic acids, and other macromolecules.
Год издания: 2017
Авторы: Rebecca F. Alford, Andrew Leaver‐Fay, Jeliazko R. Jeliazkov, Matthew J. O’Meara, Frank DiMaio, Hahnbeom Park, Maxim V. Shapovalov, P. Douglas Renfrew, Vikram Khipple Mulligan, Kalli Kappel, Jason W. Labonte, Michael S. Pacella, Richard Bonneau, Philip Bradley, Roland L. Dunbrack, Rhiju Das, David Baker, Brian Kuhlman, Tanja Kortemme, Jeffrey J. Gray
Издательство: American Chemical Society
Источник: Journal of Chemical Theory and Computation
Ключевые слова: Protein Structure and Dynamics, RNA and protein synthesis mechanisms, Enzyme Structure and Function
Другие ссылки: Journal of Chemical Theory and Computation (HTML)
Europe PMC (PubMed Central) (PDF)
Europe PMC (PubMed Central) (HTML)
PubMed Central (HTML)
Carolina Digital Repository (University of North Carolina at Chapel Hill) (HTML)
bioRxiv (Cold Spring Harbor Laboratory) (HTML)
PubMed (HTML)