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

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.