Article pubs.acs.org/JACS
Observation of Complete Pressure-Jump Protein Refolding in Molecular Dynamics Simulation and Experiment Yanxin Liu,† Maxim B. Prigozhin,§ Klaus Schulten,*,† and Martin Gruebele*,†,§,‡ †
Department of Physics, Beckman Institute, §Department of Chemistry, and ‡Center for Biophysics and Computational Biology, University of Illinois, Urbana, Illinois 61801, United States S Supporting Information *
ABSTRACT: Density is an easily adjusted variable in molecular dynamics (MD) simulations. Thus, pressure-jump (P-jump)induced protein refolding, if it could be made fast enough, would be ideally suited for comparison with MD. Although pressure denaturation perturbs secondary structure less than temperature denaturation, protein refolding after a fast P-jump is not necessarily faster than that after a temperature jump. Recent P-jump refolding experiments on the helix bundle λ-repressor have shown evidence of a
