Article
Developing hybrid approaches to predict pKa values of ionizable groups.
Proteins - 1 Dec 2011
Witham Shawn, Talley Kemper, Wang Lin, Zhang Zhe, Sarkar Subhra, Gao Daquan, Yang Wei, Alexov Emil
Abstract excerpt
Accurate predictions of pKa values of titratable groups require taking into account all relevant processes associated with the ionization/deionization. Frequently, however, the ionization does not involve significant structural changes and the dominating effects are purely electrostatic in origin allowing accurate predictions to be made based on the electrostatic energy difference between ionized and neutral...
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