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Relationship between the Electron Density of the Heme Fe Atom and the Vibrational Frequencies of the Fe-Bound Carbon Monoxide in Myoglobin

✍ Scribed by Nishimura, Ryu; Shibata, Tomokazu; Tai, Hulin; Ishigami, Izumi; Ogura, Takashi; Nagao, Satoshi; Matsuo, Takashi; Hirota, Shun; Imai, Kiyohiro; Neya, Saburo; Suzuki, Akihiro; Yamamoto, Yasuhiko


Book ID
125989654
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
403 KB
Volume
52
Category
Article
ISSN
0020-1669

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A Monte Carlo simulation of free energy
✍ Angels GonzΓ‘lez-Lafont; JosΓ© M. Lluch; Antonio Oliva; Juan BertrΓ‘n πŸ“‚ Article πŸ“… 1991 πŸ› John Wiley and Sons 🌐 English βš– 555 KB

A free energy barrier AF+ = 174.2 kJ/mol for the self-exchange electron transfer reaction model Fe+/Fe2+ in water has been calculated by combining Monte Carlo simulations and the statistical perturbation theory. We have shown that, even for those electron transfer reactions that present a very high