An approach to the multiple-minima problem by relaxing dimensionality.
A method is presented for starting from a very-low-energy high-dimensional conformation and obtaining a low-energy three-dimensional structure by gradual contraction of the dimensionality. The contraction in dimensionality is achieved by use of Cayley-Menger determinants, of which a simplified form is derived here. Preliminary results are presented for a virtual-bond pentapeptide and for full-atom representations of several terminally blocked amino acids.
Purisima
E O
EO
Scheraga
H A
HA
D008433:Mathematics; D008968:Molecular Conformation; D011487:Protein Conformation