Extended molecular dynamics simulation of the carbon monoxide migration in sperm whale myoglobin

• Published in: Biophysical Journal
• Main Authors: Bossa, C, Anselmi, M, Roccatano, D, Vallone, B, Brunori, M, Di Nola, A., AMADEI, ANDREA
• Other Authors: Amadei, A, Di Nola, A
• Format: Article in Journal/Newspaper
• Language: English
• Published: Biophysical Society 2004
• Subjects: carbon monoxide; hemoprotein; ligand; myoglobin; xenon; article; binding site; cluster analysi; crystallography; dissociation; gas diffusion; gas transport; image quality; kinetic; ligand binding; molecular dynamic; nonhuman; photodissociation; photolysi; protein binding; protein structure; protein transport; structure analysi; thermodynamic; whale; Animal; Computer Simulation; Heme; Male; Models; Molecular; Spermatozoa; Cetacea; Physeter catodon; Settore CHIM/02 - CHIMICA FISICA; Catodon; Sperm whale
• Online Access: http://hdl.handle.net/2108/30858; https://doi.org/10.1529/biophysj.103.037432

We report the results of an extended molecular dynamics simulation on the migration of photodissociated carbon monoxide in wild-type sperm whale myoglobin. Our results allow following one possible ligand migration dynamics from the distal pocket to the Xe1 cavity via a path involving the other xenon...