THE STATIS METHOD - CHARACTERIZATION OF CONFORMATIONAL STATES OF FLEXIBLE MOLECULES FROM MOLECULAR-DYNAMICS SIMULATIONS IN SOLUTION

STATIS, a data analysis method used when data can be expressed as matr ices, seems particularly well suited to characterize the internal mole cular motions and conformational states extracted from MD trajectories . We first outline this method and the ''adapted STATIS'' method. Appl ications are presented for 18-crown-6 (simulated for 2 nsec in acetoni trile solution) and for the (L30)(2)Cu+ catenate (stimulated for 150 p sec in chloroform). STATIS should be valuable for the classification o f molecular conformations and simplified visualization of MD trajector ies. (C) 1996 by Elsevier Science Inc.