Abstract Information in proteins flows from sequence to structure to function, with each step
causally driven by the preceding one. Protein design is founded on inverting this process …

The prediction of protein three-dimensional structure from amino acid sequence has been a
grand challenge problem in computational biophysics for decades, owing to its intrinsic …

The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …

The protein design problem is to identify an amino acid sequence that folds to a desired
structure. Given Anfinsen's thermodynamic hypothesis of folding, this can be recast as …

Natural metalloproteins perform many functions—ranging from sensing to electron transfer
and catalysis—in which the position and property of each ligand and metal are dictated by …

Computationally modeling changes in binding free energies upon mutation (interface ΔΔ G)
allows large-scale prediction and perturbation of protein–protein interactions. Additionally …

We review the standard model for de novo computational design of enzymes, which
primarily focuses on the development of an active-site geometry, composed of protein …

Previously, we published an article providing an overview of the Rosetta suite of
biomacromolecular modeling software and a series of step-by-step tutorials [Kaufmann, KW …

Robust generation of IgG bispecific antibodies has been a long-standing challenge. Existing
methods require extensive engineering of each individual antibody, discovery of common …

Asymmetric multiprotein complexes that undergo subunit exchange play central roles in
biology but present a challenge for design because the components must not only contain …