Abstract:
:Gas phase acidity and basicity estimation models have been developed for acidic and basic functional groups of amino acid side-chains and also for a number of small organic molecules. The acidic functional groups include aliphatic and aromatic alcohol, and aliphatic and aromatic carboxylic acid, and the basic functional groups include aliphatic, aromatic and hetero-aromatic amines, and also pyridino-, pyrazolo- and imidazolo-groupings. The models are described in terms of a linear combination of descriptors that highly influence reactivity at the reaction centres of the functional groups. In order to describe the chemical environments of the deprotonating and protonating sites, atomic descriptors such as the effective atomic electronegativity and effective atomic polarizability of the atoms in the reaction field and the electrostatic potentials at the reaction sites have been introduced. The coefficient of determination (r(2)) of each model is above 0.8, apart from the imidazole model. The models are readily applicable, ranging from simple organic molecules to proteins.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
You H,Kim GE,Na CH,Lee S,Lee CJ,Cho KH,Akiyama Y,Ishida T,No KTdoi
10.1080/1062936X.2013.864997subject
Has Abstractpub_date
2014-01-01 00:00:00pages
91-115issue
2eissn
1062-936Xissn
1029-046Xjournal_volume
25pub_type
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