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

Approximately 75% of all disease-relevant human proteins, including those involved in
intracellular protein–protein interactions (PPIs), are undruggable with the current drug …

The computational de novo protein design is increasingly applied to address a number of
key challenges in biomedicine and biological engineering. Successes in expanding …

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

Despite the increasing number of GPCR structures and recent advances in peptide design,
the development of efficient technologies allowing rational design of high-affinity peptide …

As a versatile therapeutic modality, peptides attract much attention because of their great
binding affinity, low toxicity, and the capability of targeting traditionally “undruggable” protein …

Cyclic peptides are promising scaffolds for drug development, attributable in part to their
increased conformational order compared to linear peptides. However, when optimizing the …

Recent progress in de novo protein design has led to an explosion of new protein structures,
functions and assemblies. In this essay, I consider how the successes and failures in this …

Cyclic peptides are among the most diverse architectures for current drug discovery efforts.
Their size, stability, and ease of synthesis provide attractive scaffolds to engage and …

Conformational flexibility has been proposed to significantly affect drug properties outside
rule-of-5 (Ro5) chemical space. Here, we investigated the influence of dynamically exposed …