Theoretical modeling of DNA electron hole transport through polypyrimidine sequences: a QM/MM study

Aleksander P. Woźniak, Andrzej Leś, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review


The phenomenon of DNA hole transport (HT) has attracted of scientists for several decades, mainly due to its potential application in molecular electronics. As electron holes mostly localize on purine bases in DNA, the majority of scientific effort has been invested into chemically modifying the structures of adenine and guanine in order to increase their HT-mediating properties. In this work we examine an alternative, never yet explored, way of affecting the HT efficiency by forcing electron holes to localize on pyrimidine bases and move between them. Using an enhanced and revised version of our previously developed QM/MM model, we perform simulations of HT through polyadenine, polycytosine, polyguanine, and polythymine stacks according to a multistep hopping mechanism. From these simulations, kinetic parameters for HT are obtained. The results indicate a particularly high efficiency of cytosine→cytosine hopping, which is about ten times higher than the G → G hopping. We also discuss possible improvement of cytosine HT by modifying the oxidoreductive properties of complementary guanine residues.

Original languageEnglish (US)
Article number97
JournalJournal of Molecular Modeling
Issue number4
StatePublished - Apr 1 2019


  • Charge hopping
  • DNA charge transport
  • DNA conductivity
  • DNA hole transport

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Computational Theory and Mathematics


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