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http://dx.doi.org/10.5012/bkcs.2004.25.7.1046

The Calculation of Physical Properties of Amino Acids Using Molecular Modeling Techniques (II)  

Lee, Myung-Jae (Department of Natural Science (Chemistry), Medical College, Catholic University of Korea)
Kim, Ui-Rak (Department of Chemistry, Keimyung University)
Publication Information
Bulletin of the Korean Chemical Society / v.25, no.7, 2004 , pp. 1046-1050 More about this Journal
Abstract
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.
Keywords
Physical properties of amino acid; Molecular modeling techniques; Correlation relationships;
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