Chapter 5.25 In Silico Prediction of Ionization

publication · 8 years ago
by Robert Fraczkiewicz (Simulations Plus)
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The focus of this chapter is computational methods for the prediction of aqueous ionization of organic molecules. The thermodynamic background, as well as molecular factors influencing ionization, is discussed in detail. The microscopic view of ionization is explained. Methods of prediction are reviewed with particular attention to developments of the last 25 years. Purely theoretical and empirical approaches are identified. The latter are divided into three major groups: classic perturbational linear free-energy relationships (LFER), quantitative structure–property relationships (QSPR), and database lookup approaches. QSPR methods are considered from purely empirical and quantum mechanical point of view. In addition, ab initio quantum mechanical approaches to ionization of small molecules and statistical thermodynamic treatment of the ionization of proteins and nucleic acids are described. Available software packages and sources of ionization data are reported. An outlook on the future of ionization prediction closes this chapter.
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