Heuristic decomposition of cones in molecular conformational space

TL;DR

This paper presents a method to decompose the conformational space of molecules into a hierarchy of cones, improving the understanding and bounding of accessible regions in molecular conformational analysis.

Contribution

It introduces a heuristic approach to decompose a main conformational cone into smaller, more manageable cones using a graph-based hierarchy, building on previous bounding techniques.

Findings

Hierarchical cone decomposition enables better bounding of conformational regions

The method improves manageability of conformational space analysis

It leverages a combinatorial graph structure for decomposition

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.