Team 2: Study of Molecular Interactions

Team 2:  Study of Molecular Interactions

Team Leader:  Pr. NOUAR Leila

Molecular simulation is a valuable tool for predicting the thermodynamic properties of molecules for which data are scarce. Based on molecular simulation is a valuable tool for predicting the thermodynamic properties of molecules for which data are scarce. Based on statistical thermodynamics, molecular simulation requires efficient system state sampling techniques and a precise description of the energetic interactions within the system through a force field.

        This research aims to calculate the properties of inclusion complexes by simulation and to study several fundamental problems related to the structure, stability and dynamics of the complexation.

        The main research activities concern the development of efficient computational algorithms and the implementation of new methods based on ab initio molecular dynamics. This theoretical aspect makes it possible not only to approach theoretical experiments in molecular dynamics and Monte Carlo, but also to determine the different paths of complexation linked to changes in the modes of introduction.