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Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: a QM/MM density functional study.

The influence of the distal pocket conformation on the structure and vibrations of the heme-CO bond in carbonmonoxy myoglobin (MbCO) is investigated by means of hybrid QM/MM calculations based on density functional theory combined with a classical force field. It is shown that the heme-CO structure...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Rovira, C, Schulze, B, Eichinger, M, Evanseck, J D, Parrinello, M
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2001
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC1301523/
https://ncbi.nlm.nih.gov/pubmed/11423426
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