Mapping Protein Electron Transfer Pathways With QM/MM Methods
http://www.medicalnewstoday.com/articles/106273.ph [2008-6-5]
Tag: cytochrome c
Mixed quantum mechanics/molecular mechanics (QM/MM) methods offer avaluable computational tool for understanding the electron transferpathway in protein-substrate interactions and protein-proteincomplexes.
These hybrid methods are capable of solving the Schro¨dingerequation on a small subset of the protein, the quantum region,describing its electronic structure under the polarization effectsof the remainder of the protein.
By selectively turning on and off different residues in the quantumregion, we are able to obtain the electron pathway for short- andlarge-range interactions. Here, we summarize recent studiesinvolving the protein-substrate interaction in cytochrome P450camphor, ascorbate peroxidase and cytochrome c peroxidase, andpropose a novel approach for the long-range protein-proteinelectron transfer.
The results on ascorbate peroxidase and cytochrome c peroxidasereveal the importance of the propionate groups in the electrontransfer pathway. The long-range protein-protein electron transferhas been studied on the cytochrome c peroxidase-cytochrome ccomplex.
The results indicate the importance of Phe82 and Cys81 oncytochrome c, and of Asn196, Ala194, Ala176 and His175 oncytochrome c peroxidase.
"Mapping protein electron transfer pathways with QM/MM methods"
Victor Guallar, Frank Wallrapp
Journal of the Royal Society Interface DOI - 10.1098/rsif.2008.0061.focus
Click here to view Abstract online
Journal of the Royal Society Interface is the Society's cross-disciplinary publication promoting researchat the interface between the physical and life sciences. It offersrapidity, visibility and high-quality peer review and is rankedfourth in JCR'S multidisciplinary category.
Mixed quantum mechanics/molecular mechanics (QM/MM) methods offer avaluable computational tool for understanding the electron transferpathway in protein-substrate interactions and protein-proteincomplexes.
These hybrid methods are capable of solving the Schro¨dingerequation on a small subset of the protein, the quantum region,describing its electronic structure under the polarization effectsof the remainder of the protein.
By selectively turning on and off different residues in the quantumregion, we are able to obtain the electron pathway for short- andlarge-range interactions. Here, we summarize recent studiesinvolving the protein-substrate interaction in cytochrome P450camphor, ascorbate peroxidase and cytochrome c peroxidase, andpropose a novel approach for the long-range protein-proteinelectron transfer.
The results on ascorbate peroxidase and cytochrome c peroxidasereveal the importance of the propionate groups in the electrontransfer pathway. The long-range protein-protein electron transferhas been studied on the cytochrome c peroxidase-cytochrome ccomplex.
The results indicate the importance of Phe82 and Cys81 oncytochrome c, and of Asn196, Ala194, Ala176 and His175 oncytochrome c peroxidase.
"Mapping protein electron transfer pathways with QM/MM methods"
Victor Guallar, Frank Wallrapp
Journal of the Royal Society Interface DOI - 10.1098/rsif.2008.0061.focus
Click here to view Abstract online
Journal of the Royal Society Interface is the Society's cross-disciplinary publication promoting researchat the interface between the physical and life sciences. It offersrapidity, visibility and high-quality peer review and is rankedfourth in JCR'S multidisciplinary category.
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