2007/10/12 by Jacques Gabarro‐Arpa, Jacques Gabarro-Arpa, Gabarro-Arpa, Jacques
Chemistry · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #History and advancements in chemistry #Origins and Evolution of Life #Supramolecular Chemistry and Complexes #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.0710.2529
arxiv created 2007/10/12 · openalex publication_date 2007/10/12 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.