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Article

Molecular dynamics simulation of sperm whale myoglobin: effects of mutations and trapped CO on the structure and dynamics of cavities.

Biophysical journal - 1 Jul 2005

Bossa Cecilia, Amadei Andrea, Daidone Isabella, Anselmi Massimiliano, Vallone Beatrice, Brunori Maurizio, Di Nola Alfredo

Abstract excerpt

The results of extended (80-ns) molecular dynamics simulations of wild-type and YQR triple mutant of sperm whale deoxy myoglobin in water are reported and compared with the results of the simulation of the intermediate(s) obtained by photodissociation of CO in the wild-type protein. The opening/closure of pathways between preexistent cavities is different in the three systems. For the photodissociated state, we...

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Identifiers

PMID: 15849248
DOI: 10.1529/biophysj.104.055020
PMCID: PMC1366547

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