A central partition of molecular conformational space. I. Basic structures.

Jacques Gabarro-Arpa

doi:10.1016/s0097-8485(02)00073-6

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A central partition of molecular conformational space. I. Basic structures.

Jacques Gabarro-Arpa

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Abstract

On the basis of empirical evidence from molecular dynamics simulations, molecular conformational space can be described by means of a partition of central conical regions (cells) characterized by the dominance relations between cartesian coordinates. This work presents a geometric and combinatorial description of the cell arrangement which is polar to a 3x(N-1)-dimensional polytope. Conformations can be precisely located within the face hierarchy of the polytope, whose 1-skeleton provides the framework for determining paths between selected conformations.

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Jacques Gabarro-Arpa. 2003. A central partition of molecular conformational space. I. Basic structures.. https://doi.org/10.1016/s0097-8485(02)00073-6

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