title: A dimension map for molecular aggregates.
abstract: A pair of gyradius ratios, defined from the principal radii of gyration, are used to generate a dimension map that describes the geometry of molecular aggregates in water and in organic solvents. Molecular dynamics simulations were performed on the aggregation of representative biomolecules and polyaromatic compounds to demonstrate application of the dimension map. It was shown that molecular aggregate data on the dimension map were bounded by two boundary curves, and that the map could be separated into three regions representing three groups of structures: one-dimensional rod-like structures; two-dimensional planar structures or short-cylinder-like structures; and three-dimensional sphere-like structures. Examining the location of the aggregates on the dimension map and how the location changes with solvent type and solute material parameter provides a simple yet effective way to infer the aggregation manner and to study solubility and mechanism of aggregation.
authors.affiliation: Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada.
authors.forename: Cuiying
authors.initials: C
authors.lastname: Jian
authors.affiliation: Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada. Electronic address: tian.tang@ualberta.ca.
authors.forename: Tian
authors.initials: T
authors.lastname: Tang
authors.affiliation: Department of Mechanical Engineering, University of Alberta, Edmonton, AB T6G 2G8, Canada.
authors.forename: Subir
authors.initials: S
authors.lastname: Bhattacharjee
mesh_terms: D008055:Lipids / Q000737:chemistry; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry; D012997:Solvents; D014867:Water / Q000737:chemistry
chemical_list: D008055:Lipids; D046911:Macromolecular Substances; D010455:Peptides; D012997:Solvents; D014867:Water
keywords: Aggregation manner; Aggregation mechanism; Dimension map; Gyradius ratios; Molecular aggregates; Solubility