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

As a discipline, structural biology has been transformed by the three-dimensional electron
microscopy (3DEM) “Resolution Revolution” made possible by convergence of robust cryo-…

Macromolecular modeling and design are increasingly useful in basic research, biotechnology,
and teaching. However, the absence of a user-friendly modeling framework that provides …

The Rosetta de novo enzyme design protocol has been used to design enzyme catalysts for
a variety of chemical reactions, and in principle can be applied to any arbitrary chemical …

The ability to design proteins with high affinity and selectivity for any given small molecule is
a rigorous test of our understanding of the physiochemical principles that govern molecular …

The ability to redesign enzymes to catalyze noncognate chemical transformations would
have wide-ranging applications. We developed a computational method for repurposing the …

Nucleophilic catalysis is a general strategy for accelerating ester and amide hydrolysis. In
natural active sites, nucleophilic elements such as catalytic dyads and triads are usually …

Recent years have seen the first applications of computational protein design to generate
novel catalysts, binding pairs of proteins, protein inhibitors, and large oligomeric assemblies. …

Mutation-induced aggregation of the dimeric enzyme Cu, Zn superoxide dismutase 1 (SOD1)
has been implicated in the familial form of the disease amyotrophic lateral sclerosis, but the …

Genetically encoded unnatural amino acids could facilitate the design of proteins and
enzymes of novel function, but correctly specifying sites of incorporation and the identities and …