Recent breakthroughs in AI coupled with the rapid accumulation of protein sequence and
structure data have radically transformed computational protein design. New methods …

A survey of protein databases indicates that the majority of enzymes exist in oligomeric
forms, with about half of those found in the UniProt database being homodimeric …

Rotary motors play key roles in energy transduction, from macroscale windmills to
nanoscale turbines such as ATP synthase in cells. Despite our abilities to construct engines …

Methods from artificial intelligence (AI) trained on large datasets of sequences and
structures can now" write" proteins with new shapes and molecular functions de novo …

Inspired by biology, great progress has been made in creating artificial molecular motors.
However, the dream of harnessing proteins–the building blocks selected by nature–to …

Enzyme function requires conformational changes to achieve substrate binding, domain
rearrangements, and interactions with partner proteins, but these movements are difficult to …

The process of designing biomolecules, in particular proteins, is witnessing a rapid change
in available tooling and approaches, moving from design through physicochemical force …

Deep learning has led to incredible breakthroughs in areas of research, from self-driving
vehicles to solutions, to formal mathematical proofs. In the biomedical sciences, however …

Simulations can help unravel the complicated ways in which molecular structure determines
function. Here, we use molecular simulations to show how slight alterations of a molecular …

Relating the macroscopic properties of protein-based materials to their underlying
component microstructure is an outstanding challenge. Here, we exploit computational …