Molecular dynamics at water interfaces: from astrophysical to biochemical applications

Pezzella, Marco. Molecular dynamics at water interfaces: from astrophysical to biochemical applications. 2020, Doctoral Thesis, University of Basel, Faculty of Science.

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Official URL: http://edoc.unibas.ch/diss/DissB_13717

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This PhD thesis investgates the chemical and physical interactions between water and systems of different sizes. The first section illustrates the chemical context of the projects and methodological basis used.
The second part studies the dynamics and reactivity of small systems of astrochemical interest on top of water ice, at each step the complexity of the model is increased. Initially the ice surface is characterized, then different aspects of the reaction are examined.
The final part explores the interactions between water molecules and two different proteins, to understand water’s role as solvent and how it influences protein macromolecule
The appendix includes a discussion on the interatomic interaction of water and the contribution apported in CHARMM software package are presented.
Advisors:Meuwly, Markus and Tennyson, Jonathan
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Pezzella, Marco and Meuwly, Markus
Item Type:Thesis
Thesis Subtype:Doctoral Thesis
Thesis no:13717
Thesis status:Complete
Number of Pages:1 Online-Ressource (ix, 212 Seiten)
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edoc DOI:
Last Modified:20 Oct 2020 04:30
Deposited On:19 Oct 2020 14:39

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