ABSTRACT
Cholesterol is a major component of the mammalian plasma cell membranes and represents about 50% of the membrane lipids. Using molecular dynamics (MD) simulations, it is possible to interpret experimental results of complex membrane systems and gain insight on their interactions at the microscopic level. This chapter presents the development of a force field for cholesterol as well as structural and dynamical aspects of cholesterol in membranes derived from MD simulations. The results are compared with previous experimental and theoretical studies. The parameters for cholesterol were obtained using an automated frequency matching method (AFMM). An initial parameter set was used for minimization and calculation of normal modes with CHARMM. The normal modes obtained were then directly compared with the normal modes calculated from the quantum chemistry methods, used as reference values, employing AFMM.
