Conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate)

Serdal Kirmizialtin, Canan Baysal, Burak Erman

    Research output: Contribution to journalArticle

    Abstract

    Molecular dynamics simulations under different conditions and rotational isomeric states calculations are performed to understand the local and global conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate). The rotational isomeric state model is incorporated with Monte Carlo simulations to calculate the dimensions and the characteristic ratio of the infinitely long chain. These calculations, performed in a vacuum, predict a Gaussian distribution for the end-to-end vector with a nonzero mean and a value of 5.5 for the characteristic ratio. Molecular dynamics simulations predict the characteristic ratio of the single chain in good solvent as 23. The role of temperature on the overall dimensions and on the distribution of dihedral angles is discussed. Radii of gyration and helix formation propensities at different temperatures and in different media are compared. The chain in solution is found to have the largest persistence length with the highest helical persistence. Results are compared with experimental and theoretical studies conducted on poly(3-hydroxybutyrate), which has the same backbone structure but a different type of side chain.

    Original languageEnglish (US)
    Pages (from-to)1132-1137
    Number of pages6
    JournalMacromolecules
    Volume36
    Issue number4
    DOIs
    StatePublished - Feb 25 2003

    Fingerprint

    Polyesters
    Molecular dynamics
    Computer simulation
    Gaussian distribution
    Dihedral angle
    Vacuum
    Temperature
    poly-beta-hydroxybutyrate
    Monte Carlo simulation

    ASJC Scopus subject areas

    • Materials Chemistry

    Cite this

    Conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate). / Kirmizialtin, Serdal; Baysal, Canan; Erman, Burak.

    In: Macromolecules, Vol. 36, No. 4, 25.02.2003, p. 1132-1137.

    Research output: Contribution to journalArticle

    Kirmizialtin, Serdal ; Baysal, Canan ; Erman, Burak. / Conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate). In: Macromolecules. 2003 ; Vol. 36, No. 4. pp. 1132-1137.
    @article{46f1e9dfa7d842308d7d9dfe44d5d65f,
    title = "Conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate)",
    abstract = "Molecular dynamics simulations under different conditions and rotational isomeric states calculations are performed to understand the local and global conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate). The rotational isomeric state model is incorporated with Monte Carlo simulations to calculate the dimensions and the characteristic ratio of the infinitely long chain. These calculations, performed in a vacuum, predict a Gaussian distribution for the end-to-end vector with a nonzero mean and a value of 5.5 for the characteristic ratio. Molecular dynamics simulations predict the characteristic ratio of the single chain in good solvent as 23. The role of temperature on the overall dimensions and on the distribution of dihedral angles is discussed. Radii of gyration and helix formation propensities at different temperatures and in different media are compared. The chain in solution is found to have the largest persistence length with the highest helical persistence. Results are compared with experimental and theoretical studies conducted on poly(3-hydroxybutyrate), which has the same backbone structure but a different type of side chain.",
    author = "Serdal Kirmizialtin and Canan Baysal and Burak Erman",
    year = "2003",
    month = "2",
    day = "25",
    doi = "10.1021/ma021088z",
    language = "English (US)",
    volume = "36",
    pages = "1132--1137",
    journal = "Macromolecules",
    issn = "0024-9297",
    publisher = "American Chemical Society",
    number = "4",

    }

    TY - JOUR

    T1 - Conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate)

    AU - Kirmizialtin, Serdal

    AU - Baysal, Canan

    AU - Erman, Burak

    PY - 2003/2/25

    Y1 - 2003/2/25

    N2 - Molecular dynamics simulations under different conditions and rotational isomeric states calculations are performed to understand the local and global conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate). The rotational isomeric state model is incorporated with Monte Carlo simulations to calculate the dimensions and the characteristic ratio of the infinitely long chain. These calculations, performed in a vacuum, predict a Gaussian distribution for the end-to-end vector with a nonzero mean and a value of 5.5 for the characteristic ratio. Molecular dynamics simulations predict the characteristic ratio of the single chain in good solvent as 23. The role of temperature on the overall dimensions and on the distribution of dihedral angles is discussed. Radii of gyration and helix formation propensities at different temperatures and in different media are compared. The chain in solution is found to have the largest persistence length with the highest helical persistence. Results are compared with experimental and theoretical studies conducted on poly(3-hydroxybutyrate), which has the same backbone structure but a different type of side chain.

    AB - Molecular dynamics simulations under different conditions and rotational isomeric states calculations are performed to understand the local and global conformational properties of the bacterial polyester poly(3-hydroxy-5,8-decadienoate). The rotational isomeric state model is incorporated with Monte Carlo simulations to calculate the dimensions and the characteristic ratio of the infinitely long chain. These calculations, performed in a vacuum, predict a Gaussian distribution for the end-to-end vector with a nonzero mean and a value of 5.5 for the characteristic ratio. Molecular dynamics simulations predict the characteristic ratio of the single chain in good solvent as 23. The role of temperature on the overall dimensions and on the distribution of dihedral angles is discussed. Radii of gyration and helix formation propensities at different temperatures and in different media are compared. The chain in solution is found to have the largest persistence length with the highest helical persistence. Results are compared with experimental and theoretical studies conducted on poly(3-hydroxybutyrate), which has the same backbone structure but a different type of side chain.

    UR - http://www.scopus.com/inward/record.url?scp=0037465558&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=0037465558&partnerID=8YFLogxK

    U2 - 10.1021/ma021088z

    DO - 10.1021/ma021088z

    M3 - Article

    VL - 36

    SP - 1132

    EP - 1137

    JO - Macromolecules

    JF - Macromolecules

    SN - 0024-9297

    IS - 4

    ER -