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    • Predicting pKa values in Chem3D

    • Predict acid dissociation constants via ChemBio3D's MOPAC computational chemistry interface.
    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 8 Min
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  • This video demonstrates how to use Chem3D's interface to MOPAC to predict pKa, focusing on:

    • Method for predicting monoprotic pKa (example: cholesterol)
    • Predicting pKa for multiple labile protons (example: glucose)
    • Importance of using energy-minimized conformation
    • Identifying individual proton's pKa in polyprotic predictions
    • Methods for predicting polyprotic acid pKa (example: phosphoric acid)
    • Using Chem3D to set up successive deprotonizations for polyprotic acids

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      • Comparison of polyprotic pKa predictions on unminimized conformation vs. energy-minimized conformation

      • Comparison of 1st, 2nd, and 3rd deprotonizations for phosphoric acid.