Many proteins exert their function by switching among different structures. Knowing the
conformational ensembles affiliated with these states is critical to elucidate key mechanistic …

Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods
to determine three-dimensional macromolecular structures, which are required to …

Abstract In late 2022, SARS-CoV-2 Omicron subvariants have become highly diversified,
and XBB is spreading rapidly around the world. Our phylogenetic analyses suggested that …

Although deep learning has revolutionized protein structure prediction, almost all
experimentally characterized de novo protein designs have been generated using …

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 Collaborative Computational Project No. 4 (CCP4) is a UK-led international collective
with a mission to develop, test, distribute and promote software for macromolecular …

The design of proteins that bind to a specific site on the surface of a target protein using no
information other than the three-dimensional structure of the target remains a challenge …

Summary The coronavirus disease 2019 (COVID-19) pandemic continues worldwide with
many variants arising, some of which are variants of concern (VOCs). A recent VOC, omicron …

There is considerable interest in screening ultralarge chemical libraries for ligand discovery,
both empirically and computationally,,–. Efforts have focused on readily synthesizable …

DeepMind presented notably accurate predictions at the recent 14th Critical Assessment of
Structure Prediction (CASP14) conference. We explored network architectures that …