THEMATICS (original) (raw)

Theoretical Microscopic Anomalous Titration Curve Shapes (THEMATICS) is a computational method for predicting the biochemically active amino acids in a protein three-dimensional structure. The method was developed by Mary Jo Ondrechen, James Clifton, and Dagmar Ringe. It is based on computed electrostatic and chemical properties of the individual amino acids in a protein structure. Specifically it identifies anomalous shapes in the theoretical titration curves of the ionizable amino acids. Biochemically active amino acids tend to have wide buffer ranges and non-sigmoidal titration patterns.