Free energy calculations of conformational transitions in supramolecules and amphiphilic bilayers

T.V. Tolpekina

    Abstract

    In this thesis we report on free energy calculations for calix[4]arenes and amphiphilic bilayers by using molecular dynamics simulations. The calix[4]arene is a bowl-shaped molecule consisting of four phenol rings, which can rotate around the connecting methylene bridges. The isomerization of calix[4]arene studied in the rst part of this thesis concerns the rotation of one of the phenol rings, while the orientation of the three other phenol rings remains unchanged. An amphiphilic bilayer is a membrane resulting from the self-assembly of amphiphilic molecules dissolved in water. This property reects the chemical nature of amphiphilic molecules, consisting of a hydrophilic head and a hydrophobic tail. In experiments, bilayers can not support a large mechanical stress. As a result, bilayers rupture or pores are opened. The second part of the thesis is devoted to pore formation in an amphiphilic bilayer under different stretching conditions.
    Original languageUndefined
    Awarding Institution
    • University of Twente
    Supervisors/Advisors
    • Briels, Willem J., Supervisor
    • den Otter, Wouter K., Supervisor
    Date of Award5 Nov 2004
    Place of PublicationEnschede
    Print ISBNs9789036520928
    StatePublished - 2003

    Fingerprint

    Common Bile Duct Diseases
    Molecules
    Hemerythrin
    Surgical Hemostasis
    Arachnoiditis
    Community Psychiatry
    Nerve Crush
    Bronchiolo-Alveolar Adenocarcinoma
    Mandibular Condyle
    Diatrizoate
    Addison Disease
    Cholesterol

    Keywords

    • IR-50299

    Cite this

    @misc{5b6b11a8539f42f68e3121f27ae0917d,
    title = "Free energy calculations of conformational transitions in supramolecules and amphiphilic bilayers",
    abstract = "In this thesis we report on free energy calculations for calix[4]arenes and amphiphilic bilayers by using molecular dynamics simulations. The calix[4]arene is a bowl-shaped molecule consisting of four phenol rings, which can rotate around the connecting methylene bridges. The isomerization of calix[4]arene studied in the rst part of this thesis concerns the rotation of one of the phenol rings, while the orientation of the three other phenol rings remains unchanged. An amphiphilic bilayer is a membrane resulting from the self-assembly of amphiphilic molecules dissolved in water. This property reects the chemical nature of amphiphilic molecules, consisting of a hydrophilic head and a hydrophobic tail. In experiments, bilayers can not support a large mechanical stress. As a result, bilayers rupture or pores are opened. The second part of the thesis is devoted to pore formation in an amphiphilic bilayer under different stretching conditions.",
    keywords = "IR-50299",
    author = "T.V. Tolpekina",
    year = "2003",
    isbn = "9789036520928",
    school = "University of Twente",

    }

    Free energy calculations of conformational transitions in supramolecules and amphiphilic bilayers. / Tolpekina, T.V.

    Enschede, 2003. 110 p.

    Research output: ScientificPhD Thesis - Research UT, graduation UT

    TY - THES

    T1 - Free energy calculations of conformational transitions in supramolecules and amphiphilic bilayers

    AU - Tolpekina,T.V.

    PY - 2003

    Y1 - 2003

    N2 - In this thesis we report on free energy calculations for calix[4]arenes and amphiphilic bilayers by using molecular dynamics simulations. The calix[4]arene is a bowl-shaped molecule consisting of four phenol rings, which can rotate around the connecting methylene bridges. The isomerization of calix[4]arene studied in the rst part of this thesis concerns the rotation of one of the phenol rings, while the orientation of the three other phenol rings remains unchanged. An amphiphilic bilayer is a membrane resulting from the self-assembly of amphiphilic molecules dissolved in water. This property reects the chemical nature of amphiphilic molecules, consisting of a hydrophilic head and a hydrophobic tail. In experiments, bilayers can not support a large mechanical stress. As a result, bilayers rupture or pores are opened. The second part of the thesis is devoted to pore formation in an amphiphilic bilayer under different stretching conditions.

    AB - In this thesis we report on free energy calculations for calix[4]arenes and amphiphilic bilayers by using molecular dynamics simulations. The calix[4]arene is a bowl-shaped molecule consisting of four phenol rings, which can rotate around the connecting methylene bridges. The isomerization of calix[4]arene studied in the rst part of this thesis concerns the rotation of one of the phenol rings, while the orientation of the three other phenol rings remains unchanged. An amphiphilic bilayer is a membrane resulting from the self-assembly of amphiphilic molecules dissolved in water. This property reects the chemical nature of amphiphilic molecules, consisting of a hydrophilic head and a hydrophobic tail. In experiments, bilayers can not support a large mechanical stress. As a result, bilayers rupture or pores are opened. The second part of the thesis is devoted to pore formation in an amphiphilic bilayer under different stretching conditions.

    KW - IR-50299

    M3 - PhD Thesis - Research UT, graduation UT

    SN - 9789036520928

    ER -