title: First principles computational study for understanding the interactions between ssdna and gold nanoparticles: adsorption of methylamine on gold nanoparticulate surfaces.
abstract: We conducted a computational adsorption study of methylamine on various surface models of a gold nanoparticle which is facetted by multiple [111] and [100] planes. In addition to these flat surfaces, our models include the stepped surfaces (ridges) formed along the intersections of these planes. Binding on the flat surfaces was fairly weak, but substantially stronger on the ridges by an average of 4.4 kcal/mol. This finding supports the idea that ssDNA's interaction with gold nanoparticles occurs through the amines on the purine/pyrimidine rings. Also, this typically undesirable interaction between DNA and gold nanoparticles is expected to increase as the particle size decreases. Our analysis suggests that particle size is an important controlling parameter to reduce this interaction.
authors.affiliation: Singapore-MIT Alliance, National University of Singapore.
authors.forename: Boon-Kin
authors.initials: BK
authors.lastname: Pong
authors.forename: Jim-Yang
authors.initials: JY
authors.lastname: Lee
authors.forename: Bernhardt L
authors.initials: BL
authors.lastname: Trout
mesh_terms: D000327:Adsorption; D006046:Gold; D053768:Metal Nanoparticles; D008744:Methylamines; D010316:Particle Size; D013499:Surface Properties
chemical_list: D008744:Methylamines; D006046:Gold