GROMOS-MD simulations on biamphiphilic tetraol clusters

The structure, stability and dynamics of clusters of biphenyl substituted b iamphiphilic tetraol systems in the gas phase were investigated by molecula r dynamics simulations. For the MD simulations the program package GROMOS87 has been used. Such double-headed 1,2-diol-based molecules are suitable mo del systems for the study of the structural formation in amphotropic liquid crystals and bilayers. The results of MD simulations on clusters up to 64 tetraol molecules are presented. Especially, the function of the hydrogen b onding in the process of association of the hydrophilic head groups was stu died. The influence of 2,3-dihydroxy-propyl and -propyloxy head groups as w ell as the temperature dependence on the molecular aggregation was investig ated in more detail.