title: Prediction of partial molar volumes of amino acids and small peptides: counting atoms versus topological indices.
abstract: Experimental data of partial molar volumes of amino acids and small peptides were compiled from several publications and enabled us to perform a predicative analysis based on quantitative structure-property relationships (QSPR). Based on the simplest level of the descriptors, the new method has high accuracy and was found to be more reliable when compared to the latter QSPR method based on topological indexes. Incorporation of isoelectric pH and 3-D solvent-accessible surface area parameters increased the predictability of the equation to a small extent. Cross-validation studies show that this method is successful in predicting the partial molar volumes of other noncoded amino acids, dipeptides, and diketopiperazine derivatives. This method is the beginning of new studies for larger peptides and proteins. It also can be suggested to be used for molecules that contain the same type of atoms as an amino acid.
authors.affiliation: Department of Chemistry, University of Texas at El Paso, 500 West University Avenue, El Paso, Texas 79968, USA.
authors.forename: Suman
authors.initials: S
authors.lastname: Sirimulla
authors.forename: Maricarmen
authors.initials: M
authors.lastname: Lerma
authors.forename: William C
authors.initials: WC
authors.lastname: Herndon
mesh_terms: D000596:Amino Acids / Q000737:chemistry* / Q000378:metabolism; D004151:Dipeptides / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D000596:Amino Acids; D004151:Dipeptides; D010455:Peptides; D012997:Solvents