Please use this identifier to cite or link to this item: https://doi.org/10.1021/la052116k
Title: First principles computational study for understanding the interactions between ssDNA and gold nanoparticles: Adsorption of methylamine on gold nanoparticulate surfaces
Authors: Pong, B.-K.
Lee, J.-Y. 
Trout, B.L.
Issue Date: 6-Dec-2005
Citation: Pong, B.-K., Lee, J.-Y., Trout, B.L. (2005-12-06). First principles computational study for understanding the interactions between ssDNA and gold nanoparticles: Adsorption of methylamine on gold nanoparticulate surfaces. Langmuir 21 (25) : 11599-11603. ScholarBank@NUS Repository. https://doi.org/10.1021/la052116k
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. © 2005 American Chemical Society.
Source Title: Langmuir
URI: http://scholarbank.nus.edu.sg/handle/10635/63920
ISSN: 07437463
DOI: 10.1021/la052116k
Appears in Collections:Staff Publications

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