Proton transfer in Quantum well and Potential barrier models of adenine-thymine and deazaadenine-thymine radical cation: A QM/MM dynamics study

Proton transfer within DNA base pairs has significant implications for charge transport and its potential applications in semiconductor devices. Also, it can provide a deeper understanding of the fundamental reactions that occur in biology and acid–base chemistry. Through QM/MM calculations, it was discovered that proton transfer occurs in Quantum well and Potential barrier made up of adenine-thymine and deazaadenine-thymine radical cation base pairs. Although various cases can influence proton transfer, an analysis of water polarity within a specific range shows a correlation between the occurrence of proton transfer and water polarity.