Continuous symmetry and chirality measures: approximate algorithms for large molecular structures.

ABSTRACT: Quantifying imperfect symmetry of molecules can help explore the sources, roles and extent of structural distortion. Based on the established methodology of continuous symmetry and chirality measures, we develop a set of three-dimensional molecular descriptors to estimate distortion of large structures. These three-dimensional geometrical descriptors quantify the gap between the desirable symmetry (or chirality) and the actual one. They are global parameters of the molecular geometry, intuitively defined, and have the ability to detect even minute structural changes of a given molecule across chemistry, including organic, inorganic, and biochemical systems. Application of these methods to large structures is challenging due to countless permutations that are involved in the symmetry operat

SUBMITTER: Alon G 

PROVIDER: S-EPMC10636902 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature