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Molecular simulation of nanomaterials for biomedical and industrial applications: insights, opportunities and challenges

Irene Yarovsky (Royal Melbourne Institute of Technology, Australia)
Wed, 02/10/2013 - 3:00pm to 4:00pm
S13-M01-11 (Physics Conference Room)
Antonio Castro Neto
Event Type: 


The sophisticated tailoring of surfaces to control the interactions between synthetic materials and biomolecular systems is one of the key aims of nanotechnology and nanomedicine today. Recent studies suggest that proteins bind differently to nano-patterned materials and this concept holds a great potential for engineering of novel materials and devices for biomedical applications. At the same time, there is already sufficient evidence that engineered nanomaterials can cross the brain-blood-barrier as well as enter lungs and other organs where they can interfere with the biological molecular machinery [1]. Theoretical computational modelling can help get insights into the molecular mechanisms of biomolecule interactions with nanomaterials which can be exploited to improve molecular recognition needed in biosensors, tissue engineering and drug delivery applications [2,3]. It can also help understand some unintended and undesirable consequences of the presence of nanomaterials in biological environments. However, some serious challenges exist in developing an adequate approach to modelling nano-biosystems with rigor and efficiency [4]. In this talk several examples based on our recent [5-8] and current work with graphitic nanostructures will be presented. These include our development and applications of simulation methodologies for modelling the interactions of proteins and synthetic polymers with graphene, carbon nanotubes and C60 fullerenes in aqueous environment to facilitate a rational design of tailored surfaces for industrial and biomedical applications. I will discuss the molecular insights that computer simulations can provide to complement the experiments as well as the challenges associated with the rigorous and reliable modelling of complex non-homogeneous molecular systems.

1. Biomolecular coronas provide the biological identity of nanosized materials, M.P.Monopoli, C. Aberg, A. Salvati, K.A. Dawson, Nature Nanotechnology 7 (2012) 779.
2. Ordering Surfaces on the Nanoscale: implications for protein adsorption, A. Hung, S. Mwenifumbo, M. Mager, J. Kuna, M. Hembury, F. Stellacci, I. Yarovsky and M. M. Stevens, JACS, 133 (2011) 1438.
3. Amphiphilic amino acids: a key to adsorbing proteins to nanopatterned surfaces?, A. Hung, M. Mager, M. Hembury, F. Stellacci, M. M. Stevens and I. Yarovsky, Chem. Sci., 4 (2013) 928 [front cover]
4. Nanomaterials in biological environment: a review of computer modelling studies, A.J. Makarucha, N. Todorova and I. Yarovsky, Eur. Biophysics Journal, 40 (2011)103
5. Effect of Substrate on the Mechanical Response and Adhesion of PEGylated Surfaces: Insights from All-Atom Simulations, G. Yiapanis, D.J. Henry, S.MacLaughlin, E.J.Evans and I. Yarovsky, Langmuir 28 (2012) 17263-17272
6. Molecular Dynamics Study of Polyester Surfaces and Fullerene Particles in Aqueous Environment, G. Yiapanis, D.J. Henry, E.J. Evans and I. Yarovsky, J. Phys. Chem. C, 112(2008)18141
7. Effect of ageing on interfacial adhesion of polyester and carbon based particles: a Classical Molecular Dynamics Study, G. Yiapanis, D. Henry, E. Evans and I. Yarovsky, J. Phys. Chem. C, 111 (2007) 6465 8. Adhesion between graphite and modified polyester surfaces: a theoretical study, D. Henry, G. Yiapanis, E.Evans and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 17224-17231.


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