分子构象空间的中心划分。IV。从细胞图中提取信息
A Central Partition of Molecular Conformational Space. IV. Extracting information from the graph of cells
摘要：
在以前的工作[physics/0204035，physics/0404052，physics/0509126]中，描述了将分子系统的$3 \times N$ -维构象空间划分成许多离散单元的过程，这种划分允许从分子动力学轨迹中采样的数据构建组合结构：细胞的图形，其编码构象空间中的细胞集合，所述构象空间由系统在其热漂移中访问。在这里，我们概述了一组从这个结构中提取有用信息的过程：1st）在构象空间中由系统占据的体积中的感兴趣区域可以由多面体圆锥限定，该多面体圆锥的面根据分子坐标之间的一组关系经验地确定，2nd）还示出了该圆锥可以被分解成更小的圆锥的分级集合，3）锥中的细胞集合可以由简单的组合序列编码。
英文摘要：
In 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.
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