Protein folding/unfolding in the presence of interacting macromolecular crowders
1 Computational Biology & Biological Physics, Department of Astronomy and Theoretical Physics, Lund University, Sölvegatan 14A, SE-223 62 Lund, Sweden
2 Institute for Advanced Simulation, Jülich Supercomputing Centre, Forschungszentrum Jülich, D-52425 Jülich, Germany
Received: 30 September 2016
Revised: 10 November 2016
Published online: 5 April 2017
Recent years have seen an increasing number of biophysical studies of proteins being conducted in cells and concentrated protein solutions. In these experiments, compared to dilute-solution data, both stabilization and destabilization of globular proteins have been observed, which cannot be explained in terms of volume exclusion alone. For a fundamental understanding of the observed effects, there is a need for computational modeling beyond the level of hard-sphere crowders. This mini-review discusses recent efforts to simulate folding/unfolding properties of proteins in the presence of explicit macromolecular crowders. A Monte Carlo-based approach by us is described, which we recently applied to study the equilibrium folding thermodynamics of two peptides in the presence of explicit protein crowders.
© The Author(s) 2017
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