title: Kinetics of carbon monoxide migration and binding in solvated neuroglobin as revealed by molecular dynamics simulations and quantum mechanical calculations.
abstract: Neuroglobin (Ngb) is a globular protein that reversibly binds small ligands at the six coordination position of the heme. With respect to other globins similar to myoglobin, Ngb displays some peculiarities as the topological reorganization of the internal cavities coupled to the sliding of the heme, or the binding of the endogenous distal histidine to the heme in the absence of an exogenous ligand. In this Article, by using multiple (independent) molecular dynamics trajectories (about 500 ns in total), the migration pathways of photolized carbon monoxide (CO) within solvated Ngb were analyzed, and a quantitative description of CO migration and corresponding kinetics was obtained. MD results, combined with quantum mechanical calculations on the CO-heme binding-unbinding reaction step in Ngb, allowed construction of a quantitative model representing the relevant steps of CO migration and rebinding.
authors.affiliation: Department of Chemistry, University of Rome La Sapienza, Rome, Italy.
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Anselmi
authors.forename: Alfredo
authors.initials: A
authors.lastname: Di Nola
authors.forename: Andrea
authors.initials: A
authors.lastname: Amadei
mesh_terms: D000818:Animals; D002248:Carbon Monoxide / Q000737:chemistry / Q000378:metabolism*; D004058:Diffusion; D005914:Globins / Q000737:chemistry* / Q000378:metabolism*; D006418:Heme / Q000378:metabolism; D007700:Kinetics; D051379:Mice; D056004:Molecular Dynamics Simulation; D009068:Movement; D009419:Nerve Tissue Proteins / Q000737:chemistry* / Q000378:metabolism*; D000078787:Neuroglobin; D011485:Protein Binding; D011487:Protein Conformation; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry*
chemical_list: D009419:Nerve Tissue Proteins; D000078787:Neuroglobin; D012997:Solvents; D006418:Heme; D002248:Carbon Monoxide; D005914:Globins