Study the Interaction Mechanisms of Block Copolymers with Biological Interfaces

  • Polyethylene oxide (PEO) and polypropylene oxide (PPO) homopolymers as well as the block copolymers based on them (also called Pluronics) have many applications in biotechnology (e.g. detergent, lubrication, emulsification) and in biomedical sciences (e.g. drug delivery, biocompatible materials). This versatility is a consequence of their peculiar properties in solution and at interfaces. However, despite the large number of the available experimental data, still the molecular mechanism of their interactions with biological systems remains elusive. Fortunately, computational material science is now coming to an age of providing power tools to explore these phenomena with highly realistic accuracy. So far, this is one of the best approaches to study these systems but the application in the direction to explore the interaction of polymers with biological interface is still in its infancy. The research work in this PhD thesis aimed to use the most advanced tool of computational material science to study these polymers in solution and their interactions with biological membranes. The study of these phenomena was conducted using Molecular Dynamics simulations at multiscale level that allowed exploring these systems on scale of different order of magnitude in length and time. For this purpose, atomistic and coarse-grained models of the polymers based on the GROMOS/OPLS and MARTINI force fields respectively have been developed. Using atomistic models, different thermodynamic, dynamic and structural properties of the polymers were studied and compared with the available experimental data. The MARTINI coarse-grained model was then used to study the interaction of the Pluronics F38, P85 an L64 with DMPC lipid bilayer. The results were strongly support the experimental findings. Finally, using a recently proposed and developed Self Consistent density Field (SCF) method, simulation studies of Pluronics micelles formation and their interaction with DPPC lipid bilayers were accomplished. The results of these simulations evidenced a possible scenario of micelle dissolution at the bilayer surface that consists in a progressive diffusion of single Pluronic chains in contact with the interface from the micelle into the bilayer.

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Publishing Institution:IRC-Library, Information Resource Center der Jacobs University Bremen
Granting Institution:Jacobs Univ.
Author:Samira Hezaveh
Referee:Danilo Roccatano, Giuseppe Milano, Mathias Winterhalter
Advisor:Danilo Roccatano
Persistent Identifier (URN):urn:nbn:de:101:1-201305294610
Document Type:PhD Thesis
Language:English
Date of Successful Oral Defense:2012/05/21
Date of First Publication:2012/07/05
PhD Degree:Chemistry
School:SES School of Engineering and Science
Other Countries Involved:Italy
Other Organisations Involved:University of Salerno
Library of Congress Classification:T Technology / TP Chemical technology / TP248.13-248.65 Biotechnology
Double Doctoral Agreement with:University of Salerno
Call No:Thesis 2012/14

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