Combinatorial Determination of the Volume Spanned by a Molecular System in Conformational Space

摘要

In a previous paper it was developped a discrete model where the conformational space of a molecule was divided into a finite set of cells by means of a central hyperplane arrangement. This partition is encoded by the face lattice of the arrangement. In a second paper we described a procedure for embbeding 3D structures in conformational space. Here we describe an algorithm for solving the following problem: for a molecular system immersed in a heat bath we want to enumerate the subset of cells in conformational space that are visited by the molecule in its thermal wandering. If each cell is a vertex on a graph with edges to the adjacent cells, it is explained how such graph can be built.