Molecular Dynamics Simulations of Cytochrome c un-folding in AOT Reverse Micelles: the first steps

Details Molecular Dynamics Simulations of Cytochrome c un-folding in AOT Reverse Micelles: the first steps Molecular Dynamics Simulations of Cytochrome c un-folding in AOT Reverse Micelles: the first steps

2009-11-26

arxiv.org/abs/0911.5118v1

Physics

Biological Physics

27 pages, unpublished results

Scientific paper

This paper explores the reduced form of horse cytochrome c confined in reverse micelles (RM) of so-dium bis-(2-ethylhexyl) sulfosuccinate (AOT) in isooctane by molecular dynamics simulation. RMs of two sizes were constructed at a water content of Wo = [H2O]/[AOT] = 5.5 and 9.1. Our results show that the protein secondary structure and the heme conformation both depend on micellar hydration. At low hydration, the protein structure and the heme moiety remain stable, whereas at high water content the protein becomes unstable and starts to unfold. At Wo = 9.1, according to the X-ray structure, conforma-tional changes are mainly localized on protein loops and around the heme moiety, where we observe a partial opening of the heme crevice. These findings suggest that within our time window (10 ns), the structural changes observed at the heme level are the first steps of the protein denaturation process, pre-viously described experimentally in micellar solutions. In addition, a specific binding of AOT molecules to a few lysine residues of the protein was found only in the small-sized RM.

Affiliated with

Also associated with

No associations

Rating

Molecular Dynamics Simulations of Cytochrome c un-folding in AOT Reverse Micelles: the first steps does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Molecular Dynamics Simulations of Cytochrome c un-folding in AOT Reverse Micelles: the first steps, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular Dynamics Simulations of Cytochrome c un-folding in AOT Reverse Micelles: the first steps will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-116936