| Literature DB >> 15836084 |
Tamiki Komatsuzaki1, Kyoko Hoshino, Yasuhiro Matsunaga, Gareth J Rylance, Roy L Johnston, David J Wales.
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 Go-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.Mesh:
Substances:
Year: 2005 PMID: 15836084 DOI: 10.1063/1.1854123
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488