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

Yi Mao, Mark A Ratner, Martin F. Jarrold

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Abstract

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.

Original languageEnglish
Pages (from-to)10017-10021
Number of pages5
JournalJournal of Physical Chemistry B
Volume103
Issue number45
Publication statusPublished - Nov 11 1999

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cytochromes
Cytochromes c
Molecular dynamics
molecular dynamics
Proteins
Conformations
Computer simulation
Ions
simulation
Gases
ions
vapor phases
proteins
Experiments
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular Dynamics Simulations of the Charge-Induced Unfolding and Refolding of Unsolvated Cytochrome c. / Mao, Yi; Ratner, Mark A; Jarrold, Martin F.

In: Journal of Physical Chemistry B, Vol. 103, No. 45, 11.11.1999, p. 10017-10021.

Research output: Contribution to journalArticle

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