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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 7
BKCSDE 25(7)
July 20, 2004 

The Calculation of Physical Properties of Amino Acids Using Molecular Modeling Techniques (II)
Myung-Jae Lee, Ui-Rak Kim*
Physical properties of amino acid, Molecular modeling techniques, Correlation relationships
Six physical properties (enthalpy, density, decomposition temperature, solubility in water, pKa values, and hydronium potential) 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 techniques parameters and the physicochemical properties of amino acids. As a results, calculated values were in agreement with experimental data in the above six physical properties of amino acids and the molecular connectivity index was superior to the other indices in fitting the calculated data.
1046 - 1050
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