Molecular dynamics simulation of ds-DNA on a gold surface at low surface coverage

One Sun Lee, George C. Schatz

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations


Molecular dynamics methods have been used to study the conformation of ds-DNA on a gold surface for low surface coverage at the atomistic level. Each ds-DNA strand, which is attached to the [111] surface of gold with a -S(CH 2)6- linker, is found to be nearly perpendicular to the surface and maintaining the Watson-Crick B-DNA conformation. The tilt angle between the ds-DNA and an axis normal to the gold surface is 7.3 ± 2.2°. The concentration of counterions around the ds-DNA is increased by a factor of 1.8 relative to the bulk, which is significantly lower than in our previous simulations of ds-DNA at high surface coverage.

Original languageEnglish (US)
Title of host publicationComputational Nanoscience - How to Exploit Synergy Between Predictive Simulations and Experiment
PublisherMaterials Research Society
Number of pages7
ISBN (Print)9781617383960
StatePublished - 2009
Event2009 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 14 2009Apr 17 2009

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Other2009 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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