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Development and application of accurate molecular mechanics sampling methods : from atomic clusters to protein tetramers

Hédin, Florent Henri René. Development and application of accurate molecular mechanics sampling methods : from atomic clusters to protein tetramers. 2016, Doctoral Thesis, University of Basel, Faculty of Science.

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Official URL: http://edoc.unibas.ch/diss/DissB_12934

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Abstract

In this PhD Thesis molecular systems off increasing size and complexity are investigated,
using both standard sampling and advanced sampling methods.
The implementation and validation of two of those rare events sampling methods is described,
namely the SA-MC and PINS algorithm.
The development and use of a toolkit for fitting force fields parameters
(for the Lennard-Jones and Multipoles parameters), the Fitting Wizard, is presented.
The stability of the Hæmoglobin tetramer is also investigated
in solution using standard Molecular Dynamics.
The two first Chapters introduce the necessary theoretical background,
and are followed by the results sections containing the articles written during this PhD.
Advisors:Meuwly, Markus and Lilienfeld, O. Anatole <<von>>
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Thesis
Thesis Subtype:Doctoral Thesis
Thesis no:12934
Thesis status:Complete
Bibsysno:Link to catalogue
Number of Pages:xviii, 208 Seiten
Language:English
Identification Number:
Last Modified:01 Feb 2019 05:30
Deposited On:31 Jan 2019 08:47

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