2006
DOI: 10.1016/j.jinorgbio.2005.12.009
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Dioxygen affinity in heme proteins investigated by computer simulation

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Cited by 93 publications
(129 citation statements)
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“…The equilibration process was performed by slowly heating the system to a final temperature of 298 K. The oxygenated and deoxygenated heme model system charges were determined by using restrained electrostatic potential charges (31) and HF/6 -31G(d) wave functions according to the Amber standard protocol. This set of partial charges has been successfully used in similar systems (32).…”
Section: Methodsmentioning
confidence: 99%
“…The equilibration process was performed by slowly heating the system to a final temperature of 298 K. The oxygenated and deoxygenated heme model system charges were determined by using restrained electrostatic potential charges (31) and HF/6 -31G(d) wave functions according to the Amber standard protocol. This set of partial charges has been successfully used in similar systems (32).…”
Section: Methodsmentioning
confidence: 99%
“…Based on quantum mechanical and molecular mechanical analyses, it was proposed that the degree of electron density on the heme iron might be controlled by the protein proximal effect (46). This effect on the proximal side modulates the Fe 2ϩ -ligand bond formation on the distal side.…”
Section: Detection and Characterization Of The Oxy Form At Lowmentioning
confidence: 99%
“…1), and how this influence is expressed in the transition from the T to the R state. Quantumchemical methods have already been successfully used to study members of the globin family (18)(19)(20). In this article we employ a quantum mechanics/molecular mechanics (QM/MM) method to look at this coupling of conformation and spin change.…”
mentioning
confidence: 99%