A Central Partition of Molecular Conformational Space. IV. Extracting information from the graph of cells

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dc.creatorGabarro-Arpa, Jacques
dc.date2006-11-10
dc.date2008-02-11
dc.date.accessioned2026-07-07T12:12:10Z
dc.date.available2026-07-07T12:12:10Z
dc.descriptionIn previous works [physics/0204035, physics/0404052, physics/0509126] a procedure was described for dividing the $3 \times N$-dimensional conformational space of a molecular system into a number of discrete cells, this partition allowed the building of a combinatorial structure from data sampled in molecular dynamics trajectories: the graph of cells, that encodes the set of cells in conformational space that are visited by the system in its thermal wandering. Here we outline a set of procedures for extracting useful information from this structure: 1st) interesting regions in the volume occupied by the system in conformational space can be bounded by a polyhedral cone whose faces are determined empirically from a set of relations between the coordinates of the molecule, 2nd) it is also shown that this cone can be decomposed into a hierarchical set of smaller cones, 3rd) the set of cells in a cone can be encoded by a simple combinatorial sequence.
dc.descriptionadded an intrduction and references
dc.identifierhttps://arxiv.org/abs/physics/0611108
dc.identifierhttp://arxiv.org/abs/physics/0611108
dc.identifierJ. Math. Chem. 44, 872-883 (2008)
dc.identifierdoi:10.1007/s10910-008-9384-5
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/210459
dc.subjectComputational Physics
dc.subjectChemical Physics
dc.titleA Central Partition of Molecular Conformational Space. IV. Extracting information from the graph of cells
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