Heuristic decomposition of cones in molecular conformational space

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.

References in corpus (3)

• A Central Partition of Molecular Conformational Space.III. Combinatorial Determination of the Volume Spanned by a Molecular System
• A central partition of molecular conformational space. II. Embedding 3D structures
• A Central Partition of Molecular Conformational Space. IV. Extracting information from the graph of cells

Cited by in corpus (1)

• A Central Partition of Molecular Conformational Space. V. The Hypergraph of 3D Partition Sequences