Artificial intelligence-driven advances in protein structure prediction in recent years have
raised the question: has the protein structure-prediction problem been solved? Here, with a …

Xanthophyll is an oxidated version of carotenoid. It presents significant value to the
pharmaceutical, food, and cosmetic industries due to its specific antioxidant activity and …

Accurately building 3D atomic structures from cryo-EM density maps is a crucial step in cryo-
EM-based protein structure determination. Converting density maps into 3D atomic …

Cryo-electron microscopy (cryo-EM) is a powerful technique for determining the structures of
biological macromolecular complexes. Picking single-protein particles from cryo-EM …

Converting cryo-electron microscopy (cryo-EM) data into high-quality structural models is a
challenging problem of outstanding importance. Current refinement methods often generate …

Exascale supercomputers have opened the door to dynamic simulations, facilitated by AI/ML
techniques, that model biomolecular motions over unprecedented length and time scales …

The advent of single-particle cryo-electron microscopy (cryo-EM) has brought forth a new
era of structural biology, enabling the routine determination of large biological molecules …

Flexible fitting based on molecular dynamics simulation is a technique for structure modeling
from cryo-EM data. It has been utilized for nearly two decades, and while cryo-EM resolution …

Elucidating protein–ligand interaction is crucial for studying the function of proteins and
compounds in an organism and critical for drug discovery and design. The problem of …

Cryogenic electron microscopy (cryo-EM) has emerged as a powerful method for the
determination of structures of complex biological molecules. The accurate characterisation …