title: Kinetics of carbon monoxide migration and binding in solvated myoglobin as revealed by molecular dynamics simulations and quantum mechanical calculations.
abstract: By using multiple (independent) molecular dynamics (MD) trajectories (about 500 ns in total) of photolized carbon monoxide (CO) within solvated myoglobin, a quantitative description of CO migration and corresponding kinetics is obtained. MD results combined with previously reported quantum mechanical calculations on the CO-heme binding-unbinding reaction step in myoglobin allowed construction of a detailed quantitative model, shedding light on the kinetic mechanism and relevant steps of CO migration and geminate binding. Finally, the obtained (unbiased) theoretical-computational model is critically compared with the available computational and experimental data for myoglobin in solution.
authors.affiliation: Institut de Recerca Biomèdica, and Barcelona Supercomputing Center Jordi Girona 29, Barcelona, Spain.
authors.forename: Marco
authors.initials: M
authors.lastname: D'Abramo
authors.forename: Alfredo
authors.initials: A
authors.lastname: Di Nola
authors.forename: Andrea
authors.initials: A
authors.lastname: Amadei
mesh_terms: D002248:Carbon Monoxide / Q000737:chemistry*; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D009211:Myoglobin / Q000737:chemistry*; D011485:Protein Binding; D011789:Quantum Theory
chemical_list: D009211:Myoglobin; D002248:Carbon Monoxide