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The Fe-CO bond energy in myoglobin: a QM/MM study of the effect of tertiary structure.

PubMed
Authors: Strickland N, Mulholland AJ, Harvey JN

Year

2006

Paper ID

12809

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

115

Citations

N/A

Abstract

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 weakens the Fe-CO bond by 5.8 kcal/mol; the calculations provide detailed atomistic insight into the origin of this effect. BDEs for Mb conformations with the R carbonmonoxy tertiary structure are on average 2.6 kcal/mol larger than those with the T deoxy tertiary structure, suggesting two functionally distinct allosteric states. This allostery is partly explained by the reduction in distal cavity steric crowding as Mb moves from its T to R tertiary structure.

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  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
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  • 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...

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References & Citation Signals

[1] DOI https://doi.org/10.1529/biophysj.105.078097 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/16387767/

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