Hyperspherical coordinate representation of potential surfaces of large molecules

Abstract

In a previous study an energy criterion has been applied for the simplification of the enumeration problem of various conformers of biomolecules. In the present note, the above energy criterion is combined with a spatial criterion that in general leads to a reduction in the size of those domains of biomolecule potential surfaces within which the search for chemically important conformers is warranted. The above model and the conformational domains of primary interest can be formulated in a hyperspherical representation. Advantages and disadvantages of representing biomolecule potential surfaces in terms of hyperspherical coordinates are discussed.