The amino acid sequence of a protein affects both its structure and its function. Thus, the
ability to modify the sequence, and hence the structure and activity, of individual proteins in …

Highlights•Concepts of enzyme engineering.•Novelty in silico methods and
tools.•Bioinformatics for stability prediction.•Molecular modelling for mechanistic studies.•De …

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 …

The design of functional membrane proteins from first principles represents a grand
challenge in chemistry and structural biology. Here, we report the design of a membrane …

We have developed a suite of protein redesign algorithms that improves realistic in silico
modeling of proteins. These algorithms are based on three characteristics that make them …

We present osprey 3.0, a new and greatly improved release of the osprey protein design
software. Osprey 3.0 features a convenient new Python interface, which greatly improves its …

New X‐ray crystallography and cryo‐electron microscopy (cryo‐EM) approaches yield vast
amounts of structural data from dynamic proteins and their complexes. Modeling the full …

Proteins must move between different conformations of their native ensemble to perform
their functions. Crystal structures obtained from high-resolution X-ray diffraction data reflect …

Proteins are chains of simple molecules called amino acids. The three-dimensional shape of
a protein and its amino acid composition define its biological function. Over millions of years …

The combinatorial space of an enzyme sequence has astronomical possibilities and
exploring it with contemporary experimental techniques is arduous and often ineffective …