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Dates: July 5, 2011 to July 8, 2011

Place: CFCAM-RA, Centre Blaise Pascal, Lyon, France

The aim of this workshop is to review, critically asses and compare the various ways to coarse-grain complex polymeric and biomolecular assemblies. In addition, the workshop will consider the conceptual and methodological challenges which arise when coarse-graining ideas are extended to dynamical problems and rheological properties of complex fluids.

The workshop will allow a confrontation of existing models and methodologies, like united atom descriptions, bond fluctuation models, effective segment and multi-blob approaches, non-Boltzmann sampling, self-consistent field theories, dissipative particle dynamics, density functional theory (DFT and its dynamical extension DDFT), multiparticle collisional dynamics, etc.

Multiscale modeling will be at the center of attention [8], as a bridging technique between microscopic and coarse grained descriptions. We will focus on coarse graining of linear chains, like homopolymers [5] or block copolymers [9], on systems with a more complex architecture, such as polymer brushes, dendrimers [10], microgels and star polymers mixed with polymer chains [11] and on the melt [12].

A particularly important class of complex fluids is provided by solutions of biopolymers, like DNA, RNA and proteins, which are among the natural systems that exhibit most striking self-assembling properties. The latter are fundamental building blocks of living organisms and viruses and their function is encoded in the structural elements they are made of. This is a rather unique property that stirs the interest of scientists from very different backgrounds. Although there are many different proteins with different structures and functions, they are all made of chains of the same 20 fundamental chemical units called amino acids. Biomolecules therefore represent a considerable theoretical challenge because of their intrinsic complexity. Fully atomistic models (although very precise in reproducing several experimental structural data) are computationally too expensive and they make the process of isolating the fundamental physical parameters a very difficult task. It is the objective of the proposed workshop to focus on bridging the gap between fully atomistic and simplified models for proteins. The state of the art of coarse graining strategies for bio-polymers will be discussed, providing an overview of current models such as effective potential models, the tube [13, 14], the caterpillar [15], and various models for DNA and RNA [16]. The workshop will give the opportunity to open new directions for future studies of important problems such as protein aggregation, protein design, structure prediction, and protein - bio-molecules interaction (protein- protein, protein - DNA/RNA and protein - membrane), all the way to protein evolution while retaining a high level of accuracy ensuring qualitative and quantitative predictive power. Extending further the applicability of coarse graining descriptions, the workshop will then focus on the study of the interface between bio materials and soft matter, e.g. studies of self-assembly of DNA coated colloids [17].

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