A Theoretical Method for Mercury Ion Detection Based on Calculation of T-Hg2+-T Configuration Energy

The energy value of specific structural unit of T-Hg2+-T is calculated theoretically, and the secondary structures of a series of DNA molecules based on T-Hg2+-T structure are predicted theoretically with the minimum free energy algorithm. At the same time, Gibbs free energy is thought to have changed before and after hybridization of DNA molecules in the presence and absence of mercury ions. According to the second law of thermodynamics, the trend and direction of the reaction before hybridization were judged. A novel DNA molecule based on T-Hg2+-T structure was designed and applied to the detection of mercury ion. It provides a new theoretical design method for the design of mercury ion electrochemical probe in the future.