Abstract
A scheme to approximate the multidimensional potential energy landscape in terms of a minimal number of degrees of freedom is proposed using a linear transformation of the original atomic Cartesian coordinates. For one particular off-lattice model protein the inherent frustration can only be reproduced satisfactorily when a relatively large number of coordinates are employed. However, when this frustration is removed in a G (o) over bar -type model, the number of coordinates required is significantly lower, especially around the global potential energy minimum. To aid our interpretation of the results we consider modified disconnectivity graphs where a measure of the structural diversity and a metric relation between the stationary points are incorporated. (C) 2005 American Institute of Physics.
Original language | English |
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Pages (from-to) | 084714 |
Number of pages | 1 |
Journal | Journal of Chemical Physics |
Volume | 122 |
DOIs | |
Publication status | Published - 1 Jan 2005 |