THEOREMS ON MOLECULAR SHAPE-SIMILARITY DESCRIPTORS - EXTERNAL T-PLASTERS AND INTERIOR T-AGGREGATES

摘要

Exterior T-plasters and interior T-aggregates, two new families of tools of molecular similarity analysis, provide shape comparisons between molecular bodies represented by electron density contours. Two theorems are proven, and some fundamental properties of T-plasters and T-aggregates are discussed, relevant to the shape-modifying effects of solvation layers and to the study of inner cavities filled with solvent molecules, such as water clusters in proteins. [References: 62]