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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 Click here to update your profile.
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