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An approach to the multiple-minima problem by relaxing dimensionality.

E O Purisima·H A Scheraga
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Abstract

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.

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MathematicsMolecular ConformationProtein ConformationJournal ArticleResearch Support, U.S. Gov't, Non-P.H.S.Research Support, U.S. Gov't, P.H.S.

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E O Purisima, H A Scheraga. 1986. An approach to the multiple-minima problem by relaxing dimensionality.. https://doi.org/10.1073/pnas.83.9.2782

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