The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB),
funded by the United States National Science Foundation, National Institutes of Health, and …

Abstract Protein Data Bank is the single worldwide archive of experimentally determined
macromolecular structure data. Established in 1971 as the first open access data resource in …

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 …

Absolute binding free energy calculations with explicit solvent molecular simulations can
provide estimates of protein-ligand affinities, and thus reduce the time and costs needed to …

Abstract The Continuous Automated Model EvaluatiOn (CAMEO) platform complements the
biennial CASP experiment by conducting fully automated blind evaluations of three …

CASP15 introduced a new category, ligand prediction, where participants were provided
with a protein or nucleic acid sequence, SMILES line notation, and stoichiometry for ligands …

Motivation While many quantum computing (QC) methods promise theoretical advantages
over classical counterparts, quantum hardware remains limited. Exploiting near-term QC in …

Hundreds of fast scoring functions have been developed over the last 20 years to predict
binding free energies from three-dimensional structures of protein-ligand complexes …

For many decades virtual screening methods have provided a convenient and cost effective
in silico solution in the early stages of drug discovery. In particular, molecular docking uses …

Targeting RNA with small molecules is an emerging field. While several ligands for different
RNA targets are reported, structure-based virtual screenings (VSs) against RNAs are still …