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Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments

Polimeni, Marco LU (2021)
Abstract
Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. Combining computational models with conventional experimental represents a clever strategy to deal with such investigations. Experiments provide numerous information about the studied system and can be used for tuning and refine computational models. In turn, computational models provide insights at a molecular level and can be employed as predictive tools. In this thesis, we first describe the main interactions arising... (More)
Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. Combining computational models with conventional experimental represents a clever strategy to deal with such investigations. Experiments provide numerous information about the studied system and can be used for tuning and refine computational models. In turn, computational models provide insights at a molecular level and can be employed as predictive tools. In this thesis, we first describe the main interactions arising in protein solutions. Secondly, we introduce the theories behind the computational tools we employed to perform our investigations, mostly consisting of molecular dynamics (MD) and Monte Carlo (MC) techniques. Finally, based on the range of applicability, we illustrate the models we developed in combination with conventional experiments. With such a strategy, we provide insight into different protein solutions and bio-inorganic interfaces. (Less)
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author
supervisor
opponent
  • Professor Roberts, Christopher J., University of Delaware
organization
publishing date
type
Thesis
publication status
published
subject
keywords
Molecular modelling, Protein Solutions, Bio-inorganic Interfaces, Coarse-Grained Models, All-Atom Models, MC simulations, MD simulations, Light Scattering (LS), Small-angle X-ray scattering (SAXS)
pages
235 pages
publisher
Lunds universitet, Media-Tryck
defense location
Lecture Hall A, Kemicentrum, Lund. Join via zoom: https://lu-se.zoom.us/j/68713703648
defense date
2021-09-30 14:00:00
ISBN
978-91-7422-826-7
978-91-7422-827-4
language
English
LU publication?
yes
id
4d0b9eec-ed42-416f-a546-b3078a465303
date added to LUP
2021-09-03 13:51:40
date last changed
2025-04-04 14:18:12
@phdthesis{4d0b9eec-ed42-416f-a546-b3078a465303,
  abstract     = {{Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. Combining computational models with conventional experimental represents a clever strategy to deal with such investigations. Experiments provide numerous information about the studied system and can be used for tuning and refine computational models. In turn, computational models provide insights at a molecular level and can be employed as predictive tools. In this thesis, we first describe the main interactions arising in protein solutions. Secondly, we introduce the theories behind the computational tools we employed to perform our investigations, mostly consisting of molecular dynamics (MD) and Monte Carlo (MC) techniques. Finally, based on the range of applicability, we illustrate the models we developed in combination with conventional experiments.  With such a strategy, we provide insight into different protein solutions and bio-inorganic interfaces.}},
  author       = {{Polimeni, Marco}},
  isbn         = {{978-91-7422-826-7}},
  keywords     = {{Molecular modelling; Protein Solutions; Bio-inorganic Interfaces; Coarse-Grained Models; All-Atom Models; MC simulations; MD simulations; Light Scattering (LS); Small-angle X-ray scattering (SAXS)}},
  language     = {{eng}},
  publisher    = {{Lunds universitet, Media-Tryck}},
  school       = {{Lund University}},
  title        = {{Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments}},
  year         = {{2021}},
}