Studying biomolecular interactions is a crucial but challenging task. Due to their large
scales, many biomolecular interactions are difficult to be simulated via all atom models. An …

Computational docking is an instrumental method of the structural biology toolbox.
Specifically, integrative modeling software, such as LightDock, arise as complementary and …

Proteins play crucial roles in every cellular process by interacting with each other, nucleic
acids, metabolites, and other molecules. The resulting assemblies can be very large and …

Understanding the molecular mechanisms used by biological systems to perform their
functions is often essential to rationally target associated diseases. In many cases, the …

Rich data bearing on the structural and evolutionary principles of protein–protein
interactions are paving the way to a better understanding of the regulation of function in the …

Structures of macromolecular complexes are necessary for a mechanistic description of
biochemical and cellular processes. They can be solved by experimental methods, such as …

A huge amount of genetic information is available thanks to the recent advances in
sequencing technologies and the larger computational capabilities, but the interpretation of …

The prediction of the quaternary structure of biomolecular macromolecules is of paramount
importance for fundamental understanding of cellular processes and drug design. In the era …

Structural biology comprises a variety of tools to obtain atomic resolution data for the
investigation of macromolecules. Conventional structural methodologies including …

The recognition of small organic compounds and metabolites is essential for living systems,
enabling the cell to sense environmental stimuli and respond appropriately. Developing …