Douglas Tsao - A Didactic Model of Macromolecular Crowding Effects on Protein Folding

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      Publication Details (including relevant citation   information):

      Tsao, D., Minton, A. P., and Dokholyan, N. V., Public Library   of Science ONE, 5:e11936, (2010)


      A   didactic model is presented to illustrate how the effect of   macromolecular crowding on protein folding and association is   modeled using current analytical theory and discrete molecular   dynamics. While analytical treatments of crowding may consider   the effect as a potential of average force acting to compress a   polypeptide chain into a compact state, the use of simulations   enables the presence of crowding reagents to be treated   explicitly. Using an analytically solvable toy model for protein   folding, an approximate statistical thermodynamic method is   directly compared to simulation in order to gauge the   effectiveness of current analytical crowding descriptions. Both   methodologies are in quantitative agreement under most   conditions, indication that both current theory and simulation   methods are capable of recapitulating aspects of protein folding   even by utilizing a simplistic protein model.

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