title: Heat capacity changes in carbohydrates and protein-carbohydrate complexes.
abstract: Carbohydrates are crucial for living cells, playing myriads of functional roles that range from being structural or energy-storage devices to molecular labels that, through non-covalent interaction with proteins, impart exquisite selectivity in processes such as molecular trafficking and cellular recognition. The molecular bases that govern the recognition between carbohydrates and proteins have not been fully understood yet. In the present study, we have obtained a surface-area-based model for the formation heat capacity of protein-carbohydrate complexes, which includes separate terms for the contributions of the two molecular types. The carbohydrate model, which was calibrated using carbohydrate dissolution data, indicates that the heat capacity contribution of a given group surface depends on its position in the saccharide molecule, a picture that is consistent with previous experimental and theoretical studies showing that the high abundance of hydroxy groups in carbohydrates yields particular solvation properties. This model was used to estimate the carbohydrate's contribution in the formation of a protein-carbohydrate complex, which in turn was used to obtain the heat capacity change associated with the protein's binding site. The model is able to account for protein-carbohydrate complexes that cannot be explained using a previous model that only considered the overall contribution of polar and apolar groups, while allowing a more detailed dissection of the elementary contributions that give rise to the formation heat capacity effects of these adducts.
authors.affiliation: Instituto de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, México, DF, Mexico.
authors.forename: Eneas A
authors.initials: EA
authors.lastname: Chavelas
authors.forename: Enrique
authors.initials: E
authors.lastname: García-Hernández
mesh_terms: D000465:Algorithms; D002241:Carbohydrates / Q000737:chemistry*; D004187:Disaccharides / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D002241:Carbohydrates; D004187:Disaccharides; D011506:Proteins