CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein functionNutt, D. R. and Meuwly, M. (2004) CO migration in native and mutant myoglobin: atomistic simulations for the understanding of protein function. Proceedings of the National Academy of Sciences, 101 (16). pp. 5998-6002. ISSN 0027-8424 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1073/pnas.0306712101 Abstract/SummaryMolecular dynamics simulations of the events after the photodissociation of CO in the myoglobin mutant L29F in which leucine is replaced by phenylalanine are reported. Using both classical and mixed quantum-classical molecular dynamics calculations, we observed the rapid motion of CO away from the distal heme pocket to other regions of the protein, in agreement with recent experimental results. The experimentally observed and calculated infrared spectra of CO after dissociation are also in good agreement. We compared the results with data from simulations of WT myoglobin. As the time resolution of experimental techniques is increased, theoretical methods and models can be validated at the atomic scale by direct comparison with experiment.
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