Accurate energy functions are critical to macromolecular modeling and design. We describe
new tools for identifying inaccuracies in energy functions and guiding their improvement, …

Virtually every process in a cell is carried out by macromolecular complexes whose actions
need to be perfectly orchestrated. The synchronization and regulation of these biological …

Sensing and responding to signals is a fundamental ability of living systems, but despite
substantial progress in the computational design of new protein structures, there is no general …

The development and validation of computational macromolecular modeling and design
methods depend on suitable benchmark datasets and informative metrics for comparing …

The circuitry of the brain is characterized by cell heterogeneity, sprawling cellular anatomy,
and astonishingly complex patterns of connectivity. Determining how complex neural circuits …

Aurora A is a serine/threonine kinase that is essential for a wide variety of cell‐cycle‐related
events, but only a small number of its substrates are known. We present and validate a …

Structurally disordered regions play a key role in protein-protein interaction networks and
the evolution of highly connected proteins, enabling the molecular mechanisms for multiple …

The many ongoing genome sequencing initiatives are delivering comprehensive lists of the
individual molecular components present in an organism, but these reveal little about how …

Genome sequencing projects provide nearly complete lists of the individual components
present in an organism, but reveal little about how they work together. Follow-up initiatives have …

Proteins achieve their complex functions, such as molecular recognition with high affinity and
specificity, through intricate three-dimensional geometries in functional sites. To engineer …