A Molecular Simulation Study of Thermal and pH effects
on apo-Lactoferrin Stability: Implications for Potential
Encapsulation Function of Gram-positive Bacteria
A thesis submitted in fulfilment of the requirements for the degree of Master of Science
Carol Nhan
B. Sci (App. Sci) (Hons) RMIT University
School of Science
College of Science, Engineering and Health
RMIT University
April 2018
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Declaration
I certify that except where due acknowledgement has been made, the work is that of the
author alone; the work has not been submitted previously, in whole or in part, to qualify
for any other academic award; the content of the thesis is the result of work which has
been carried out since the official commencement date of the approved research
program; any editorial work, paid or unpaid, carried out by a third party is
acknowledged; and, ethics procedures and guidelines have been followed.
I acknowledge the support I have received for my research through the provision of an
Australian Government Research Training Program Scholarship.
Carol Nhan
24 April 2018
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Acknowledgments
As I begin to finish up my Masters by Research journey I’d like to firstly show
acknowledgement and appreciation to my two supervisors, Dr Bee May and Dr Andrew
Hung for their invaluable and kind advice, support, guidance and encouragement
throughout m y research years as I completed my honours’ and now Master’s thesis,
without them, these two theses would not be possible.
This project was completed at RMIT University, City Campus. I would like to thank the
HDR School of Science for their fast replies, availability and friendliness to assist me
during my postgrad candidature, especially with the travel grant procedure to Japan to
present my honours thesis in my first symposium on “Modelling of pH effects on mi lk
proteins and implications for binding to bacterial surface peptidoglycan” in 2016 and
later, travel funds associated to Sydney, to present a poster based on my first result
chapter of this thesis.at the Australian Institute of Food Science and Technology
Convention in 2017, it was a very smooth journey. Furthermore, the computational
facilities utilised in this thesis was undertaken with the assistance of resources and
services from the National Computational Infrastructure (NCI) and the Pawsey
Supercomputing Centre, which are supported by the Australian Government.
I would also like to thank Associate Professor Colin Rix for his professional advice for
my first result chapter and Associate Professor Darryl Small for his kind offer to view
my second result chapter. Others include postgraduate friends for offering their help and
suggestions, my best friends for sticking with me and friends that I made have given
support and encouragement during my research candidature.
Lastly to end, to thank my parents, these past 3+ years have not been easy and was
difficult for them to understand research study and what it entails, for their support and
understandings.
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Publications and Presentations
Journal publications
Nhan C, Rix C, May BK, Hung A. Temperature-induced structural changes of apo-
lactoferrin and their functional implications: a molecular dynamics
simulation study. (Manuscript under revision, Molecular Simulation,
April 2018)
Nhan C, Small DM, May BK, Hung A. pH-induced structural changes of apo-
lactoferrin and implications for its function: a molecular dynamics
simulation study. Molecular Simulation. 2018. DOI:
10.1080/08927022.2018.1535178
Other conference presentations
Nhan C, May BK, Hung, A. High-Temperature Molecular Simulations of Lactoferrin:
Implications for Bacterial Attachment. Poster session presented at: RMIT
Research Day; 2017 Jul 10; Melbourne, AU.
Nhan C, May BK, Hung, A. High-Temperature Molecular Simulations of Lactoferrin:
Implications for Bacterial Attachment. Poster session presented at:
Australian Institute of Food Science & Technology (AIFST) 50th
Anniversary Convention; 2017 Jul 17-18; Sydney, AU.