Heuristic decomposition of cones in molecular conformational space
Abstract
Description
In a previous work arXiv:physics/0611108v2, it was shown that the volume spanned by a molecular system in its conformational space can be effectively bounded by a polyhedral cone, this cone is described by means of a simple combinatorial formula. On the other hand it was constructed a transversal graph structure encoding the region of conformational space accessible to the system.
From the information in this graph, it is possible to decompose the main cone into a hierarchy of smaller ones that are more manageable, and are progressively more tightly bound to the region in which the system evolves.