Given a molecular structure, it can be represented as a set of atomic balls, each ball having a van der Waals radius corresponding to the atom type. A ball can be assigned a region of space that contains all the points that are closer (or equally close) to that ball than to any other. Such a region is called a Voronoi cell and the partitioning of space into Voronoi cells is called Voronoi...
Clustering conformations of molecules or molecular assemblies is a
central problem faced in most studies, be they concerned with atomic
models or coarse grain models. This talk will review recent
contributions in this realm.
The first one is concerned with the newly designed molecular distance
RMSDcomb . Given the decomposition of a structure into subdomains,
RMSDcomb provides a weighted...
Protein-protein interactions play a central role in all biological processes. These processes result from the physical interaction of two or more protein molecules, forming a macromolecular assembly.
The CAPRI (Critical Assessment of PRedicted Interactions) experiment has been a proven catalyst of docking algorithms since its inception almost two decades ago. In recent years, the CAPRI...