A new set of criteria for quantitative analysis of molecular interactions is proposed, which is based on the conceptions of atomic and molecular Voronoi-Dirichlet polyhedra. It is shown that the calculation of solid angles of ligands and complexes as a whole allows one to estimate screening effects and the probability of forming intra- and intercomplexâ€¦ (More)

In terms of the Voronoi-Dirichlet partition of the crystal space, definitions are given for such concepts as ;void', ;channel' and ;migration path' for inorganic structures with three-dimensional networks of chemical bonds. A number of criteria are proposed for selecting significant voids and migration channels for alkali cations Li+-Cs+ based on theâ€¦ (More)

An investigation of 135 pi-complexes of rare-earth atoms (Ln) was carried out with Voronoi-Dirichlet polyhedra. A novel method for the evaluation of the sizes of polyatomic ligands and steric effects in the structure of organometallic compounds was developed. The dependence of the domain size for Ln atoms on their nature, coordinating number and oxidationâ€¦ (More)

We compared the topologies of protein and small molecule crystals, which have many common features - both are molecular crystals with intermolecular interactions much weaker than intramolecular interactions. They also have different features - a considerably large fraction of the volume of protein crystals is occupied by liquid water while no room isâ€¦ (More)