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

Over the past decade, the Rosetta biomolecular modeling suite has informed diverse
biological questions and engineering challenges ranging from interpretation of low-resolution …

Enormous strides have been made in the last 100 years to extend human life expectancy and
to combat the major infectious diseases. Today, the major challenges for medical science …

Proteins fold into unique native structures stabilized by thousands of weak interactions that
collectively overcome the entropic cost of folding. Although these forces are “encoded” in the …

Most biomolecular modeling energy functions for structure prediction, sequence design, and
molecular docking have been parametrized using existing macromolecular structural data; …

Naturally occurring, pharmacologically active peptides constrained with covalent crosslinks
generally have shapes that have evolved to fit precisely into binding pockets on their targets. …

Drug discovery is a laborious process with rising cost per new drug. Peptide macrocycles
are promising therapeutics, though conformational flexibility can reduce target affinity and …

Allosteric regulation of protein function is widespread in biology, but is challenging for de
novo protein design as it requires the explicit design of multiple states with comparable free …

We use computational design coupled with experimental characterization to systematically
investigate the design principles for macrocycle membrane permeability and oral …

Specificity of interactions between two DNA strands, or between protein and DNA, is often
achieved by varying bases or side chains coming off the DNA or protein backbone—for …