Speaker
Prof.
Michael Bachmann
(The University of Georgia)
Description
Folding and aggregation of molecules, as well as the
adsorption of soft organic matter to solid inorganic
substrates belong to the most interesting challenges in
studies of structure formation and function of complex
macromolecules. The substantially grown interest in the
understanding of basic physical mechanisms underlying these
processes is caused by their impact in a broad field that
ranges from the molecular origin of the loss of biological
functionality as, for example, in Alzheimer's disease, to
the development of nanotechnological applications such as
biosensors. Most of these systems are necessarily of finite
size, but molecular structure formation exhibits cooperative
effects that resemble similar processes in thermodynamic
phase transitions. Inspired by the fact that the density of
states, and with it the microcanonical entropy, is the
natural result of any generalized-ensemble Monte Carlo
simulation, we have introduced a method that allows for a
systematic and unique identification and Ehrenfest-like
classification of structural transitions in small systems by
means of microcanonical analysis. This computational
approach to phase transitions, which is hardly accessible in
theoretical studies, is particularly useful for the analysis
of cooperative behavior in folding, aggregation, and
adsorption processes of polymers and proteins. In this talk,
I am going to discuss background and application of this method.
