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Title: The development of a coarse-grain biomembrane model and its use in multiscale simulations of solute permeability
Author: Orsi, Mario
Awarding Body: University of Southampton
Current Institution: University of Southampton
Date of Award: 2008
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A new simplified particle-based computer model for hydrated phosphohpid bilayers is presented. In the model, each lipid molecule, in reality comprising more than one hundrec atoms, is reduced to a collection of ten "'coarse-grain'' macrounits. Compared with available arse-grain methods, three novel aspects are introduced. First, electrostatics are explicitly incorporated via charges and dipoles. Second, water is accurately (yet efficiently) described, on an individual level, by the soft sticky dipole model. Third, hydrocarbon tails are modelled using the anisotropic Gay-Berne potential. Simulations are conducted by rigid body molecular dynamics, using software specifically designed and implemented for this project.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available