title: Molecular dynamics simulations and conductance studies of the interaction of VP1 N-terminus from Polio virus and gp41 fusion peptide from HIV-1 with lipid membranes.
abstract: The icosahedral Polio virus capsid consists of 60 copies of each of the coat proteins VP1, VP2, VP3 and myristolyated VP4 (myrVP4). Catalyzed by the host cell receptor the Polio virus enters the host cell via externalization of myrVP4 and the N terminal part of VP1. There are several assumptions about the individual role of both of the proteins in the mechanism of membrane attachment and genome injection. We use the first 32 N terminal amino acids of VP1 and applied molecular dynamics simulations to assess its mechanism of function when attached and inserted into hydrated lipid membranes (POPC). Helical models are placed in various positions in regard to the lipid membrane to start with. As a comparison, the first 33 amino acids of the fusion peptide of gp41 of HIV-1 are simulated under identical conditions. Computational data support the idea that VP1 is not penetrating into the membrane to form a pore; it rather lays on the membrane surface and only perturbs the membrane. Furthermore, this idea is strengthened by channel recordings of both peptides showing irregular openings.
authors.affiliation: Institute of Biophotonics, School of Biomedical Science and Engineering, National Yang-Ming University, 155 Li-Non Street, Taipei, Taiwan.
authors.forename: Guo-Sheng
authors.initials: GS
authors.lastname: Hong
authors.forename: Chin-Pei
authors.initials: CP
authors.lastname: Chen
authors.forename: Meng-Han
authors.initials: MH
authors.lastname: Lin
authors.forename: Jens
authors.initials: J
authors.lastname: Krüger
authors.forename: Christian F W
authors.initials: CF
authors.lastname: Becker
authors.forename: Rainer H A
authors.initials: RH
authors.lastname: Fink
authors.forename: Wolfgang B
authors.initials: WB
authors.lastname: Fischer
mesh_terms: D036022:Capsid Proteins / Q000737:chemistry* / Q000378:metabolism; D015700:HIV Envelope Protein gp41 / Q000737:chemistry* / Q000378:metabolism; D015497:HIV-1 / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D008563:Membrane Lipids / Q000737:chemistry / Q000378:metabolism; D056004:Molecular Dynamics Simulation; D017955:Poliovirus / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D017433:Protein Structure, Secondary; D053586:Virus Internalization
chemical_list: D036022:Capsid Proteins; D015700:HIV Envelope Protein gp41; D008563:Membrane Lipids; C442540:VP1 protein, Poliovirus; C514787:gp41 protein, Human immunodeficiency virus 1