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Computational Modeling of Functional Gold Nanoparticles in Biological Environment

Research output: Book/ReportDoctoral thesisCollection of Articles


Original languageEnglish
PublisherTampere University of Technology
Number of pages104
ISBN (Electronic)978-952-15-3346-4
ISBN (Print)978-952-15-3337-2
Publication statusPublished - 8 Sep 2014
Publication typeG5 Doctoral dissertation (article)

Publication series

NameTampere University of Technology. Publication
PublisherTampere University of Technology
ISSN (Print)1459-2045


This work focuses on exploring the properties and functions of charged monolayer-protected gold nanoparticles (AuNPs) in biologically relevant environments by use of atomic-scale molecular dynamics (MD) simulations.

The use of nanoparticles (NPs) in modern technology has been increasing rapidly during the last few years. NPs of different kinds have already been employed, e.g., in nanomedicine as cancer treatments, cleaning agents, cosmetics and new materials for industrial purposes. AuNPs are one type of nanoagents that are being employed for such purposes, and according to recent experimental findings they may have cytotoxic properties. In particular, AuNPs of 2-nm diameter or less are known to permeate through plasma membranes and induce cell death. Hence, studying potential harmful effects of AuNPs is of importance. Understanding the interaction between NPs and cell membranes is relevant also because all trafficking between the cell interior and extracellular space takes place through the cell membrane.

The first study concentrated on the properties of AuNPs in aqueous solution at physiological temperature (310 K). The results showed that electrostatic properties modulate the formation of a complex comprised of the AuNP together with surrounding ions and water, and suggested that electrostatics is one of the central factors in the complexation of AuNPs with other nanomaterials and biological systems. The results highlighted the importance of long-range electrostatic interactions in determining NP properties in aqueous solutions. This observation was concluded to indicate an important a role in the interplay between NPs and lipid membranes, which surround cells.

The second part of the research comprises of studying AuNPs in the presence of model cell membranes. The binding of AuNP and membrane reorganization processes were discovered to be governed by co-operative effects where AuNP, counter ions, water and membrane all contribute. The results suggest that a permeation of a cationic AuNP takes place through pore-formation with partial NP neutralization, leading to membrane disruption at higher NP concentrations. The results also suggested a potential mechanism for cytotoxity as cationic AuNP binding to the extracellular leaflet may trigger apoptosis through translocation of phophatidylserine.

Summa summarum, the work presented here provides novel aspects on the interactions of functional AuNPs on cellular level by means of atomistic MD simulation.

Publication forum classification

Field of science, Statistics Finland

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