Computational Chemical Physics Group

Exploring Nature With Computer Simulations

Invited Seminar at Norwich

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On 3rd February 2016, Danilo Roccatano visited the School of Computing Science of the University of East Anglia in Norwich hosted by Dr Steven Hayward. He gave the invited seminar:

Study of Interaction Mechanisms of Block Copolymers with Biological Interfaces

 Abstract

Polyethylene oxide and polypropylene oxide homopolymers, as well as block copolymers based on them (Poloxamers or Pluronics®) have many applications in biotechnology and in pharmacology. This versatility is due to their biocompatibility and tuneable properties. Still, the molecular mechanisms of their interactions with biological systems remain not fully investigated. A powerful and versatile approach to study these processes is the Molecular Dynamics (MD) simulation method that allows exploring these systems on scale of a different order of magnitude in length and time. In the last years, we have developed for these purpose full atoms and coarse-grained models of these polymers that have been successfully tested against several experimental data in solution, and at the interface with lipid bilayers. Using a recently proposed and developedSelf-Consistent density Field MD method, we also accomplished to perform large-scale simulations study of polymeric micelles formation and their interaction with lipid bilayers. These results have unrevealed possible mechanisms of single polymer and micelle interaction with lipid bilayers. In this talk, I will summarize the main achievements and future directions of these studies.

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Profile photo of Danilo Roccatano

Author: Danilo Roccatano

Danilo Roccatano received his PhD in chemistry in 1997 at the University of Rome “La Sapienza”, Italy. From 1996, he worked as a postdoc in the group of Prof. H.J.C. Berendsen at the Chemistry department of the University of Groningen in the Netherlands. In 2001, he moved back in his home country with a research associate fellowships, first at the University of Rome “La Sapienza” and later at the University of L’Aquila. In 2003, he started a position of senior research associate position in Germany at the International University Bremen. In July 2005, he was promoted to Lecturer, and, later in 2009, he got the assistant professor position in Biochemical Engineering at the same university (then renamed as Jacobs University Bremen). Since then, he is leading a computational chemistry and biochemistry group, which attracted funding and students from different Germany national research agencies (DFG, BMBF, DAAD), EU, and biotech companies (EVONIK, BASF, BRAIN). In October 2015, he started a Senior Lecturer position in the School of Mathematics and Physics of the University of Lincoln.

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