Consequently to human activity, organic compounds may be found in groundwater or surface water. The degradation processes of this compounds is a major concern either to obtain clean water or to control the exploitation of ground ressources. We need to identify and understand the bio-degradation mechanisms in order to design new chemicals easily removable from environment. Molecular simulations and reactive molecular dynamics are used to investigate the degradation processes of this compounds by enzymatic or biomimetic compounds.

• Biological systems
• Molecular Dynamics, Reactive Molecular Dynamics