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Effects of Local Protein Environment on the Binding of Diatomic Molecules to Heme in Myoglobins. DFT and Dispersion-Corrected DFT Studies
The heme-AB binding energies (AB = CO, O(2)) in a wild-type myoglobin (Mb) and two mutants (H64L, V68N) of Mb have been investigated in detail with both DFT and dispersioncorrected DFT methods, where H64L and V68N represent two different, opposite situations. Several dispersion correction approaches...
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2013
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3726265/ https://ncbi.nlm.nih.gov/pubmed/23661270 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-013-1864-2 |
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