화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.6, 3049-3055, 1999
Validation of molecular simulation by comparison with experiment: Rotational reorientation of tryptophan in water
Molecular dynamics simulations aimed at analysis of the rotational reorientation of tryptophan and 3-methylindole in water have been performed. The dependence of the rotational relaxation time of tryptophan on several simulation and model parameters has been evaluated. The considerable sensitivity found for particular parameters illustrates the necessity of a detailed analysis before jumping to conclusions regarding the validity of a molecular model and force field based on comparing simulation with experimental data. The best agreement with experimental data is obtained when using the extended simple-point-charge (SPC/E) model for water together with a reaction-field correction for the long-range electrostatic interactions.