It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …

Water solubility and structural stability are key merits for proteins defined by the primary
sequence and 3D-conformation. Their manipulation represents important aspects of the …

Deep-learning methods have revolutionized protein structure prediction and design but are
presently limited to protein-only systems. We describe RoseTTAFold All-Atom (RFAA), which …

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 …

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

The recent devastating pandemic has drastically reminded humanity of the importance of
constant scientific and technological progress. A strong interdisciplinary dialogue between …

Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and
powerful computational resources, impacting many fields, including protein structural …

There are 20200 possible amino-acid sequences for a 200-residue protein, of which the
natural evolutionary process has sampled only an infinitesimal subset. De novo protein …

INTRODUCTION Cells respond to their environment, make decisions, build structures, and
coordinate tasks. Underlying these processes are computational operations performed by …

The regular arrangements of β-strands around a central axis in β-barrels and of α-helices in
coiled coils contrast with the irregular tertiary structures of most globular proteins, and have …