title: Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species.
abstract: Neuroglobin (Ngb) is a recently identified hexa-coordinated globin, expressed in the nervous system of humans. Its physiological role is still debated: one hypothesis is that Ngb serves as an electron transfer (ET) species, possibly by reducing cytochrome c and preventing it to initiate the apoptotic cascade. Here, we use the perturbed matrix method (PMM), a mixed quantum mechanics/molecular dynamics approach, to investigate the redox thermodynamics of two neuroglobins, namely the human Ngb and GLB-6 from invertebrate Caenorhabditis elegans. In particular, we calculate the reduction potential of the two globins, resulting in an excellent agreement with the experimental values, and we predict the reorganization energies, λ, which have not been determined experimentally yet. The calculated λ values match well those reported for known ET proteins and thereby support a potential involvement in vivo of the two globins in ET processes.
authors.affiliation: Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy.
authors.forename: Licia
authors.initials: L
authors.lastname: Paltrinieri
authors.affiliation: Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy.
authors.forename: Giulia
authors.initials: G
authors.lastname: Di Rocco
authors.affiliation: Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy.
authors.forename: Gianantonio
authors.initials: G
authors.lastname: Battistuzzi
authors.affiliation: Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Borsari
authors.affiliation: Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy.
authors.forename: Marco
authors.initials: M
authors.lastname: Sola
authors.affiliation: Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy.
authors.forename: Antonio
authors.initials: A
authors.lastname: Ranieri
authors.affiliation: Department of Physical and Chemical Sciences, University of L'Aquila, via Vetoio (Coppito 1), 67010, L'Aquila, Italy.
authors.forename: Laura
authors.initials: L
authors.lastname: Zanetti-Polzi
authors.affiliation: Department of Physical and Chemical Sciences, University of L'Aquila, via Vetoio (Coppito 1), 67010, L'Aquila, Italy. isabella.daidone@univaq.it.
authors.forename: Isabella
authors.initials: I
authors.lastname: Daidone
authors.affiliation: Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy. carloaugusto.bortolotti@unimore.it.|Center S3, CNR NANO, Institute of Nanoscience, Via Campi 213/A, 41125, Modena, Italy. carloaugusto.bortolotti@unimore.it.
authors.forename: Carlo Augusto
authors.initials: CA
authors.lastname: Bortolotti
mesh_terms: D004579:Electron Transport; D005914:Globins / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009419:Nerve Tissue Proteins / Q000737:chemistry*; D000078787:Neuroglobin; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D009419:Nerve Tissue Proteins; D000078787:Neuroglobin; D005914:Globins
keywords: Cytochrome c; Hexa-coordinated globins; Molecular dynamics simulation; Reduction potential; Reorganization energy; Thermodynamics