A Combinatorial Enumeration of Distances for Calculating Energy in Molecular Conformational Space
Computational Physics
2009-12-09 v1 Chemical Physics
Abstract
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.
Keywords
Cite
@article{arxiv.0912.1375,
title = {A Combinatorial Enumeration of Distances for Calculating Energy in Molecular Conformational Space},
author = {Jacques Gabarro-Arpa},
journal= {arXiv preprint arXiv:0912.1375},
year = {2009}
}