Electrostatics of DNA nucleotide-carbon nanotube hybrids evaluated from QM:MM simulations.


Biomolecule-functionalized carbon nanotubes (CNTs) have been studied vastly in recent years due to their potential applications for instance in cancer detection, purification and separation of CNTs, and nanoelectronics. Studying the electrostatic potential generated by a biomolecule-CNT hybrid is important in predicting its interactions with the surrounding… (More)
DOI: 10.1039/c5nr03665h


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