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Center for Nonlinear Studies |
Biomolecules such as proteins are finite and small - but not microscopic - systems of ``in-between'' mesoscopic size. This means, these macromolecules are too large to allow for a quantum-chemical description of their physical properties and too small for a classical macroscopic approach. They do not even exhibit long-range symmetries, which would be helpful for their theoretical modeling. Nonetheless, processes that lead to functional structures of such molecules in a complex thermal environment exhibit general features known from thermodynamic phase transitions. Since the thermodynamic limit is out of reach, sophisticated computer simulations are currently the only way for the systematic study of the statistical mechanics of structural transitions in systems of mesoscopic scale. In this talk, revised statistical mechanics concepts for finite systems, molecular models, and simulation methods are introduced. Examples of generic molecular structure formation processes such as protein folding, polymer aggregation, an macromolecular adsorption at solid matter will be discussed.
Host: Christoph Junghans