Seminar
Coarse-grained simulations of the adsorption of human blood proteins onto charged nanoparticles
Tuesday, December 2, 2014 10:30 AM;
JGU Mainz, Physics, Medienraum
Speaker: Vladimir Lobaskin; University College Dublin
When nanoparticles (NP) enter a living organism, they are first
exposed to biological fluids, which leads to formation of a protein
layer (protein corona) around the NP. It has been proposed that the
composition and dynamics of the NP-protein corona determines its
biological reactivity and toxicity. Understanding the molecular
mechanisms that lead to formation of the NP-protein corona is of
capital importance as it can help to design NPs with specific
functions for nanomedicine and to predict the toxicity of engineered
nanoscale materials. Recent computational works have focused in
studying the molecular mechanisms behind the formation of the
NP-protein corona for rather big NP sizes (greater than 40 nm radius).
We present a general Coarse-Grained model developed to calculate the
adsorption energies of proteins onto hydrophobic NPs of arbitrary
size. The protein globules are modeled as rigid 3D bead-spring
networks, where each aminoacid is represented by one bead. In this
presentation, we give a detailed description of our model and
numerical results on adsorption energy for six most abundant human
blood plasma proteins on inorganic hydrophobic NPs of different radii
and charge. Our results for the adsorption energies and preferred
globule orientations agree with previous full atomistic simulations.
We also present qualitative predictions for the composition of the
NP-protein corona that agree with experimental results.
Calendar
Contact
- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146jVcPfIsWsd@nyyqIqJluni-mainz.de