Molecular dynamics simulation of DNA-functionalized gold nanoparticles

One Sun Lee, George C. Schatz

Research output: Contribution to journalArticlepeer-review

66 Citations (Scopus)


Molecular dynamics methods have been used to study a 2 nm gold nanoparticle that is functionalized with four single stranded DNAs at the atomistic level. The DNA strands, which are attached to the [111] faces of a 201 atom truncated octahedral gold particle with a -S(CH 2) 6- linker, are found to be perpendicular to the surface of the particle, with the alkane chain lying on the surface. There are no significant hydrogen bonding interactions between the adsorbed ss-DNAs during the simulation. Even though the expected radius would be 49 Å (3.4 Å per base) for a Watson-Crick DNA structure, the simulation with 0.5 M salt shows a radius of about 29 Å (2.2 Å per base), which is a result that is consistent with recent experimental reports. It is alsofound that the sodium concentration within 30 Å of the gold particle is about 20% higher than the bulk concentration. This is consistent with an observed increase in the melting temperature of DNA when many functionalized gold particles are hybridized together.

Original languageEnglish
Pages (from-to)2316-2321
Number of pages6
JournalJournal of Physical Chemistry C
Issue number6
Publication statusPublished - Feb 12 2009

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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