Heuristic decomposition of cones in molecular conformational space
Computational Physics
2007-10-15 v1
Abstract
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.
Keywords
Cite
@article{arxiv.0710.2529,
title = {Heuristic decomposition of cones in molecular conformational space},
author = {Jacques Gabarro-Arpa},
journal= {arXiv preprint arXiv:0710.2529},
year = {2007}
}