Salehi, Seyedeh Maryam. Computational Infrared Spectroscopy: Reproducing Kernel- and Multipolar-Based Force Field Simulations for Site-Selective Dynamics of Proteins. 2021, Doctoral Thesis, University of Basel, Faculty of Science.
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Official URL: https://edoc.unibas.ch/89594/
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Abstract
Characterizing the structural and functional dynamics of complex systems in the condensed phase requires fine spatial and/or temporal resolution which is a challenging problem, demanding vibrational probes that confer possible functional and steric variation on local properties. Vibrational time occurs in the femtosecond domain and frequencies are dependent on spatial arrangement and the characteristics of the constituent atoms. Therefore, vibrational spectroscopy has become an essential tool to study the structure and dynamics of various biological systems at the molecular level. However, achieving site-specific information on biological molecules of interest, such as proteins, is impossible in many cases or problematic to rely on the intrinsic vibrational modes. To overcome this limitation, the focus of this work is the development and application of several intrinsic backbone and side chain vibrational probes that can be easily incorporated into proteins and be used to site-specifically investigate their structural or environmental properties using reproducing kernel- and multipolar-based force field simulations.
Advisors: | Meuwly, Markus and von Lilienfeld, Anatole and Jansen, Thomas la Cour |
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Faculties and Departments: | 05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Lilienfeld) 05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly) |
UniBasel Contributors: | Meuwly, Markus and von Lilienfeld, Anatole |
Item Type: | Thesis |
Thesis Subtype: | Doctoral Thesis |
Thesis no: | 14788 |
Thesis status: | Complete |
Number of Pages: | vii, 185 |
Language: | English |
Identification Number: |
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edoc DOI: | |
Last Modified: | 03 Sep 2022 04:30 |
Deposited On: | 02 Sep 2022 08:11 |
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