The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design

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…

• NS
  National Science Foundation
• SF
  Simons Foundation
• HF
  Hertz Foundation
• NC
  National Cancer Institute

  Award: F32-CA189246
• NI
  National Institute of General Medical Sciences

  Awards: GM-084453, GM-078221, GM-73141, GM-092802, GM-110089, GM-117189, GM-111819, GM-114961
• DO
  Division of Materials Research

  Award: 1507736