The prediction of protein three-dimensional structure from amino acid sequence has been a
grand challenge problem in computational biophysics for decades, owing to its intrinsic …

Our ability to design completely de novo proteins is improving rapidly. This is true of all three
main approaches to de novo protein design, which we define as: minimal, rational and …

Unraveling the chirality transfer mechanism of polymer assemblies and controlling their
handedness is beneficial for exploring the origin of hierarchical chirality and develo** …

Proteins are some of the most fascinating and challenging molecules in the universe, and
they pose a big challenge for artificial intelligence. The implementation of machine …

The design of completely synthetic proteins from first principles—de novo protein design—is
challenging. This is because, despite recent advances in computational protein–structure …

A single polypeptide chain may provide an astronomical number of conformers. Nature
selected only a trivial number of them through evolution, composing an alphabet of …

Building on the pioneering work of Ho and DeGrado (J Am Chem Soc 1987, 109, 6751–
6758) in the late 1980s, protein design approaches have revealed many fundamental …

This perspective sheds light on the transformative impact of recent computational
advancements in the field of protein therapeutics, with a particular focus on the design and …

Designing and producing novel proteins that fold into stable structures and provide essential
biological functions are key goals in synthetic biology. In initial steps toward achieving these …

Biomolecules usually adopt ubiquitous circular structures which are important for their
functionality. Based on three-dimensional Langevin dynamics simulations, we investigate …