Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Two aspects of simulating disorder

Jephthah, Stephanie LU (2019)
Abstract
Histatin 5, an intrinsically disordered protein (IDP) found in the saliva, has been investigated in two studies, and in two different perspectives. In the first study, the structural properties of a conjugated histatin 5 fragment is characterized in an effort to explain its enhanced fungicidal properties. It was discovered that the conjugated molecule, spermidine, does not affect the conformation of the histatin 5 fragment, and that spermidine most likely protrudes from the protein and thus becomes more easily accessible for transport molecules. In the second study, histatin 5 was instead used as a model IDP to investigate the viability and accuracy of selected force fields used for simulating IDPs. The temperature dependence of the... (More)
Histatin 5, an intrinsically disordered protein (IDP) found in the saliva, has been investigated in two studies, and in two different perspectives. In the first study, the structural properties of a conjugated histatin 5 fragment is characterized in an effort to explain its enhanced fungicidal properties. It was discovered that the conjugated molecule, spermidine, does not affect the conformation of the histatin 5 fragment, and that spermidine most likely protrudes from the protein and thus becomes more easily accessible for transport molecules. In the second study, histatin 5 was instead used as a model IDP to investigate the viability and accuracy of selected force fields used for simulating IDPs. The temperature dependence of the structural properties was studied, and it was concluded that the force fields for IDP simulations used in this study were not able to capture the temperature-induced structural changes of histatin 5. (Less)
Please use this url to cite or link to this publication:
author
supervisor
organization
publishing date
type
Thesis
publication status
published
subject
pages
94 pages
publisher
Lund University
ISBN
978-91-7422-657-7
978-91-7422-656-0
language
English
LU publication?
yes
id
b9062508-b038-4ca1-81ee-08ba4fb37f18
date added to LUP
2019-10-11 16:08:08
date last changed
2023-09-07 09:15:58
@misc{b9062508-b038-4ca1-81ee-08ba4fb37f18,
  abstract     = {{Histatin 5, an intrinsically disordered protein (IDP) found in the saliva, has been investigated in two studies, and in two different perspectives. In the first study, the structural properties of a conjugated histatin 5 fragment is characterized in an effort to explain its enhanced fungicidal properties. It was discovered that the conjugated molecule, spermidine, does not affect the conformation of the histatin 5 fragment, and that spermidine most likely protrudes from the protein and thus becomes more easily accessible for transport molecules. In the second study, histatin 5 was instead used as a model IDP to investigate the viability and accuracy of selected force fields used for simulating IDPs. The temperature dependence of the structural properties was studied, and it was concluded that the force fields for IDP simulations used in this study were not able to capture the temperature-induced structural changes of histatin 5.}},
  author       = {{Jephthah, Stephanie}},
  isbn         = {{978-91-7422-657-7}},
  language     = {{eng}},
  month        = {{04}},
  note         = {{Licentiate Thesis}},
  publisher    = {{Lund University}},
  title        = {{Two aspects of simulating disorder}},
  year         = {{2019}},
}