title: Not all carboxylates are created equal: differences in interaction of carboxylated peptides with a CaCO₃ dimer.
abstract: The carboxylate group has been considered the "glue" for mineralizing proteins because of its ability to bind Ca(II). We propose the calcium salts of dicarboxylated dipeptides (Asp-Asp and Glu-Glu) as the smallest models of a mineralizing protein active site. Molecular dynamics/simulated annealing was used for conformational search of the dipeptide global minimum. Semiempirical blind docking was used for configurational search of all cluster-peptide complexes and structures were then optimized in the gas phase at the RI-MP2/SVP level of theory. Solvent effects were also taken into account. We found that the energy of interaction of the calcium carboxylates with a calcium carbonate dimer can be either favorable or unfavorable depending on side-chain length, so side-chain carboxylic groups belonging to different amino acids may show different affinities towards calcium carbonate.
authors.affiliation: Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, Ave. Manuel Barragán S/N, San Nicolás de los Garza, Nuevo León 66451, México. Electronic address: rosas.victor@gmail.com.
authors.forename: Víctor M
authors.initials: VM
authors.lastname: Rosas-García
authors.affiliation: Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, Ave. Manuel Barragán S/N, San Nicolás de los Garza, Nuevo León 66451, México.
authors.forename: Isidro
authors.initials: I
authors.lastname: de León-Abarte
authors.affiliation: Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, Ave. Manuel Barragán S/N, San Nicolás de los Garza, Nuevo León 66451, México.
authors.forename: Germán
authors.initials: G
authors.lastname: Vidal-López
authors.affiliation: Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, Ave. Manuel Barragán S/N, San Nicolás de los Garza, Nuevo León 66451, México.
authors.forename: Arturo
authors.initials: A
authors.lastname: Palacios-Pargas
authors.affiliation: Facultad de Ciencias Químicas, Universidad Autónoma de Nuevo León, Ave. Manuel Barragán S/N, San Nicolás de los Garza, Nuevo León 66451, México.
authors.forename: Xóchitl
authors.initials: X
authors.lastname: Jáuregui-Prado
mesh_terms: D002119:Calcium Carbonate / Q000737:chemistry*; D002264:Carboxylic Acids / Q000737:chemistry*; D019281:Dimerization; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry*
chemical_list: D002264:Carboxylic Acids; D010455:Peptides; D002119:Calcium Carbonate
keywords: Aggregation; Asprich protein; Blind docking; Crystallization; Organic–inorganic interface