Abstract Knowledge of protein structure can be used to predict the phenotypic consequence
of a missense variant. Since structural coverage of the human proteome can be roughly …

Steroidogenic factor 1 (NR5A1, SF‐1, Ad4BP) is a transcriptional regulator of genes
involved in adrenal and gonadal development and function. Mutations in NR5A1 have been …

Many central biological events rely on protein–ligand interactions. The identification and
characterization of protein-binding sites for ligands are crucial for the understanding of …

Caver Web 1.0 is a web server for comprehensive analysis of protein tunnels and channels,
and study of the ligands' transport through these transport pathways. Caver Web is the first …

Organic (porous) and metal–organic cages are promising biomimetic platforms with diverse
applications spanning recognition, sensing, and catalysis. The key to the emergence of …

Biological methane formation starts with a challenging adenosine triphosphate (ATP)–
independent carbon dioxide (CO2) fixation process. We explored this enzymatic process by …

Fe‒S cluster-harboring enzymes, such as carbon monoxide dehydrogenases (CODH),
employ sophisticated artificial electron mediators like viologens to serve as potent …

The intrinsic dynamic properties of the ligand-binding pockets of proteins are important for
the protein function mechanism and thus are useful to drug discovery and development. Few …

In order to form functional filaments, human septins must assemble into hetero-oligomeric
rod-like particles which polymerize end-to-end. The rules governing the assembly of these …

The success of molecular modeling and computational chemistry efforts are, by definition,
dependent on quality software applications. Open source software development provides …