The prediction of three-dimensional (3D) protein structure from amino acid sequences has
stood as a significant challenge in computational and structural bioinformatics for decades …

Prediction categories in the Critical Assessment of Structure Prediction (CASP) experiments
change with the need to address specific problems in structure modeling. In CASP15, four …

The 'structure assessment'web server is a one-stop shop for interactive evaluation and
benchmarking of structural models of macromolecular complexes including proteins and …

The work by Hassabis and Jumper on protein structure prediction together with Baker's
supremacy in de novo protein design set the stage for a future where AI not only deciphers …

High-quality protein–ligand complex structures provide the basis for understanding the
nature of noncovalent binding interactions at the atomic level and enable structure-based …

Protein-ligand interactions (PLI) are foundational to small molecule drug design. With
computational methods striving towards experimental accuracy, there is a critical demand for …

The prediction of protein‐ligand complexes (PLC), using both experimental and predicted
structures, is an active and important area of research, underscored by the inclusion of the …

Understanding biomolecular interactions is fundamental to advancing fields like drug
discovery and protein design. In this paper, we introduce Boltz-1, an open-source deep …

AlphaFold and similar groundbreaking, AI‐based tools, have revolutionized the field of
structural bioinformatics, with their remarkable accuracy in ab‐initio protein structure …

Computing protein structure from amino acid sequence information has been a long‐
standing grand challenge. Critical assessment of structure prediction (CASP) conducts …