Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 6, Pages 2316-2321Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp8094165
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Funding
- National Science Foundation [CHE-0550497]
- NSEC Center at Northwestern [EEC-0647560]
- Northwestern Center for Cancer Nanobiotechnology Excellence [1 U54 CA119341-01]
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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(CH2)(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 angstrom (3.4 angstrom per base) for a Watson-Crick DNA structure, the simulation with 0.5 M salt shows a radius of about 29 angstrom (2.2 angstrom per base), which is a result that is consistent with recent experimental reports. It is also found that the sodium concentration within 30 angstrom 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.
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