A Combinatorial Enumeration of Distances for Calculating Energy in Molecular Conformational Space

Details A Combinatorial Enumeration of Distances for Calculating Energy in Molecular Conformational Space A Combinatorial Enumeration of Distances for Calculating Energy in Molecular Conformational Space

2009-12-08

arxiv.org/abs/0912.1375v1

Physics

Computational Physics

Scientific paper

In previous works it was shown that protein 3D-conformations could be encoded into discrete sequences called dominance partition sequences (DPS), that generated a linear partition of molecular conformational space into regions of molecular conformations that have the same DPS. In this work we describe procedures for building in a cubic lattice the set of 3D-conformations that are compatible with a given DPS. Furthermore, this set can be structured as a graph upon which a combinatorial algorithm can be applied for computing the mean energy of the conformations in a cell.

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