FIAS Scientific Report 2011 - Frankfurt Institute for Advanced Studies ...

Statistical mechanics of protein folding
Collaborators: A.V. Yakubovich 1 , A.V. Solov’yov 1 , W. Greiner 1 , I.A. Solov’yov 2
1 Frankfurt Institute for Advanced Studies, 2 UIUC, Urbana, USA
Short description:
The important goal of numerous current investigations is to generate new, detailed knowledge about the
nanoscale mechanisms leading to global conformational changes of single biomacromolecules. This goal is
being tackled by different theoretical and experimental approaches and methods. Understanding such structural
transformations reveals a tremendous amount of useful information about the properties of these systems,
including how they function and how they are regulated. These transitions generally correspond to the finite
system analogue of a phase transition.
Main results:
• We have developed theoretical framework which is based
on an interdisciplinary approach combining the methods
of molecular dynamics, statistical mechanics, computational
chemical physics, and quantum mechanics aiming
to provide a comprehensive description of phase transitions
and cooperative dynamics in peptides, proteins, and other
biomacromolecules [1].
• The accuracy of the developed theoretical formalism was
validated by comparison with the results of experimental
measurements of heat capacity profiles for a number of
globular proteins.
Figure: The 3D structure of protein staphylococcal nuclease
(top) and the dependencies of the heat capacity of the protein
on temperature (bottom). Symbols show the experimental results
measured at different values of pH of the solvent. Solid
lines present the results of our statistical mechanics model.
Related publications in 2011:
1. Alexander V. Yakubovich, Theory of phase transitions in polypeptides and proteins, Springer PhD Thesis
series (Springer Heidelberg Dordrecht London New York, 2011) 121 pp.
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