Dynamic simulations, CyDs

The first important dynamic CyD studies published in 1987 and 1988 were the result of cooperation by the theoreticians van Gunsteren and Koehler with the X-ray specialist Saenger [98, 99, 100, 101, 102]. The aim of these studies was twofold on the one hand, they served the development of the GROMOS force field [103] while on the other they had to show that DSs for such complicated systems as CyDs were feasible. Starting from the experimental structures, these simulations of 15 or 20 ps, very short by today s standards, are of historical interest only. Similarly, the work by Mark et al. [104] of 1994 on free perturbation calculations was mainly devoted to the development of the method. 

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