Molecular Dynamics Simulations of the Charge-Induced Unfolding and Refolding of Unsolvated Cytochrome c

• Published in: The journal of physical chemistry. B Vol. 103; no. 45; pp. 10017 - 10021
• Main Authors: Mao, Yi, Ratner, Mark A, Jarrold, Martin F
• Format: Journal Article
• Language: English
• Published: American Chemical Society 11.11.1999
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp991093d

The charge-induced unfolding and refolding of unsolvated cytochrome c have been studied by molecular dynamics (MD) simulations. Simulations were performed for protonated charge states between +3 and +19. The charge-induced unfolding of cytochrome c in the gas phase has previously been examined by ion mobility measurements. The main features of the experimental results are reproduced by the MD simulations reported here. The simulations provide insight into how the energy landscape changes with charge, and into the nature of the unfolded conformations of the higher charge states. Experiments have shown that unsolvated cytochrome c refolds when the charge is reduced. MD simulations of this refolding process were also performed. When the charge is reduced, the protein ions collapse, but they became trapped in random loop conformations with little secondary structure.