Algorithms for Modeling the Dynamics and Phase Transitions of Lipid Bilayers

Doctoral Dissertation
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Abstract

I present a dissertation concerning the structural properties and phase behavior of lipid bilayers. The ripple phase, named for the periodic buckling of the membrane, is an thermotropic phase which develops either from heating the gel phase or cooling the fluid phase. This phase typically exhibits surface buckling with wavelengths of 100 ̢蠒 250 angstroms and amplitudes of 10 ̢蠒 50 angstroms. At first, I investigated the system by using Monte Carlo simulations on a simple dipolar membrane model. Secondly, to obtain the dynamical properties of the ripple phase of lipid membranes, molecular dynamics simulations were performed on a more realistic molecular-scale lipid model. Finally, an algorithm of Langevin dynamics was developed to investigate the ripple phase in an implicit solvent environment.

Attributes

Attribute NameValues
URN
  • etd-04172008-110638

Author Xiuquan Sun
Advisor J. Daniel Gezelter
Contributor S. Alex Kandel, Committee Member
Contributor Steven Corcelli, Committee Member
Contributor J. Daniel Gezelter, Committee Chair
Contributor Gregory V. Hartland , Committee Member
Degree Level Doctoral Dissertation
Degree Discipline Chemistry and Biochemistry
Degree Name PhD
Defense Date
  • 2008-04-15

Submission Date 2008-04-17
Country
  • United States of America

Subject
  • langevin algorithms

  • molecular modeling

  • lipid models

  • computational chemistry

  • membranes

  • ripple phase

Publisher
  • University of Notre Dame

Language
  • English

Record Visibility Public
Content License
  • All rights reserved

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