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 …

Recent developments in computational chemistry and biology have come together in the
“inside‐out” approach to enzyme engineering. Proteins have been designed to catalyze …

The task of protein sequence design is central to nearly all rational protein engineering
problems, and enormous effort has gone into the development of energy functions to guide …

We have recently completed a full rearchitecturing of the Rosetta molecular modeling
program, generalizing and expanding its existing functionality. The new architecture enables …

Unlike random heteropolymers, natural proteins fold into unique ordered structures.
Understanding how these are encoded in amino-acid sequences is complicated by …

The design of new enzymes for reactions not catalysed by naturally occurring biocatalysts is
a challenge for protein engineering and is a critical test of our understanding of enzyme …

The creation of enzymes capable of catalyzing any desired chemical reaction is a grand
challenge for computational protein design. Using new algorithms that rely on hashing …

We describe RosettaRemodel, a generalized framework for flexible protein design that
provides a versatile and convenient interface to the Rosetta modeling suite …

The prediction of protein structure from amino acid sequence is a grand challenge of
computational molecular biology. By using a combination of improved low-and high …

The objective of this review is to enable researchers to use the software package Rosetta for
biochemical and biomedicinal studies. We provide a brief review of the six most frequent …