Molecular volumes of amino acids and small peptides: Counting atoms versus topological indices.

摘要

In the recent years, an interest in obtaining accurate data in molecular volumes for biomolecules has increased. The development of a new innovative QSAR method to predict molecular volumes for amino acids and small peptides has been carried out; since QSAR studies express the biological activity of compounds as amino acids, peptides and proteins. Existing data of partial molar volumes' amino acids and small peptides were used to correlate the new data.; Based on the simplest level of the structure of a molecule, the new method has high accuracy. A comparison with the latter QSPR method based on topological indexes to this method shows a big discrepancy.; This method is the beginning of new studies for larger peptides and proteins. It also can be suggested to be used for molecules which structure contains the same type of atoms of an amino acid.