In-silico Modeling of Lipid-Water Complexes and Lipid Bilayers

In-silico Modeling of Lipid-Water Complexes and Lipid Bilayers

In the first part of the thesis, the molecular structure and electronic properties of phospholipids at the single molecule level and also for a monolayer structure are investigated via ab initio calculations under different degrees of hydration. The focus of the study is on phosphatidylcholines, in...

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Bibliographic Details
Main Author: Jadidi, Tayebeh
Other Authors: Prof. Dr. Philipp Maass
Format: Doctoral Thesis
Language:English
Published: 2013
Subjects:
Lipid
Lipid Bilayers
phospholipids
DPPC
DPPE
Electronic Structure
Water autoionization
Vibrational dynamics
Spectral energy density
Electronic density of state
Phonon density of state
Vibrational lifetime
AIMC
AIMD
Lipid-water coupling
Ab-initio modeling
Coarse-grained simulation
Poisson’s ratio
Young’s modulus
Lipid flip flop
Pore formation
Free energy estimation
Electric dipole moment
Electric quadrupole moment
ddc:530
Online Access:https://repositorium.ub.uni-osnabrueck.de/handle/urn:nbn:de:gbv:700-2013102111709

Internet

https://repositorium.ub.uni-osnabrueck.de/handle/urn:nbn:de:gbv:700-2013102111709

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