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The Fe-CO Bond Energy in Myoglobin: A QM/MM Study of the Effect of Tertiary Structure
The Fe-CO bond dissociation energy (BDE) in myoglobin (Mb) has been calculated with B3LYP quantum mechanics/molecular mechanics methods for 22 different Mb conformations, generated from molecular dynamics simulations. Our average BDE of 8.1 kcal/mol agrees well with experiment and shows that Mb weak...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Biophysical Society
2006
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1367296/ https://ncbi.nlm.nih.gov/pubmed/16387767 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.105.078097 |
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