Determination of Microscopic Rate Constants for CO Binding and Migration in Myoglobin Encapsulated in Silica Gels
Dipartimento di Fisica, Università degli Studi di Parma, Parco Area delle Scienze 7/A, Università degli Studi di Parma, Parco Area delle Scienze 23/A, 43100 Parma, Italy. The Journal of Physical Chemistry B
(Impact Factor: 3.3).
11/2005; 109(41):19523-8. DOI: 10.1021/jp054098l
CO rebinding kinetics after nanosecond photolysis of myoglobin encapsulated in wet silica gels exhibits an enhanced geminate phase that allows the determination of the microscopic rate constants and the activation barriers for distinct ligand docking sites inside the protein matrix. Using a maximum entropy method, we demonstrate that the geminate phase can be well-described by a biphasic lifetime distribution, reflecting rebinding from the distal and proximal sites. Microscopic rates and activation barriers were estimated using a four-state model.
Available from: Andrea Amadei
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ABSTRACT: The free energy profile and the (classical) kinetics of chemical reactions in (soft) condensed phase may be well modelled
theoretically by means of molecular dynamics simulations, the perturbed matrix method (PMM) and statistical mechanics, as
we provided in previous articles. In this paper, we describe the theoretical framework, discussing thoroughly its crucial
points, and apply the model to an important biochemical reaction: the Haem carbon monoxide binding–unbinding reaction in Myoglobin,
specifically investigating the reaction step involving the carbon–iron chemical bond formation (disruption) which is of particular
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