The Calculation of Physical Properties of Amino Acids using Molecular Modeling Techniques

摘要

Six physical properties (molecular weight, heat capacity, side chain weight, side chain volume, standard entropy and partial molar volume) of amino acids, peptides and their derivatives were examined by molecular modeling techniques. The molecular connectivity index, Wiener distance index and ad hoc descriptor are employed as structural parameters to encode information about branching, size, cyclization, unsaturation, heteroatom content and polarizability. This paper examines the correlation of the molecular modeling techique`s parameters and the physicochemical properties of amino acids and their derivatives. As a result, calculated values were in agreement with experimental data in the above six physical properties of amino acids, peptides and their derivatives and the molecular connectivity index was superior to the other indices in fitting the calculated data.