STRUCTURE OF CELLULOSE. 1. LOW-ENERGY CONFORMATIONS OF SINGLE CHAINS.

I. Simon, Harold A. Scheraga, R. St. John Manley

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

Conformational energy calculations were carried out on single chains of cellulose. By studying oligosaccharide chains of increasing length, it proved possible to determine low-energy conformations of the disaccharide portions, independent of the length of the chain. Three different sets of interaction patterns in the stable disaccharide portions of infinite chains were found; these patterns differ in the nature of the groups involved in hydrogen bonds. The calculations indicate that a (high-energy) sharp fold can occur in the chain only if it is long enough to include compensating attractive interactions; i. e. , no low-energy folds, stabilized by short-range interactions, were found.

Original languageEnglish
Pages (from-to)983-990
Number of pages8
JournalMacromolecules
Volume21
Issue number4
Publication statusPublished - Apr 1988

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Disaccharides
Cellulose
Conformations
Oligosaccharides
Hydrogen bonds

ASJC Scopus subject areas

  • Materials Chemistry

Cite this

Simon, I., Scheraga, H. A., & St. John Manley, R. (1988). STRUCTURE OF CELLULOSE. 1. LOW-ENERGY CONFORMATIONS OF SINGLE CHAINS. Macromolecules, 21(4), 983-990.

STRUCTURE OF CELLULOSE. 1. LOW-ENERGY CONFORMATIONS OF SINGLE CHAINS. / Simon, I.; Scheraga, Harold A.; St. John Manley, R.

In: Macromolecules, Vol. 21, No. 4, 04.1988, p. 983-990.

Research output: Contribution to journalArticle

Simon, I, Scheraga, HA & St. John Manley, R 1988, 'STRUCTURE OF CELLULOSE. 1. LOW-ENERGY CONFORMATIONS OF SINGLE CHAINS.', Macromolecules, vol. 21, no. 4, pp. 983-990.
Simon I, Scheraga HA, St. John Manley R. STRUCTURE OF CELLULOSE. 1. LOW-ENERGY CONFORMATIONS OF SINGLE CHAINS. Macromolecules. 1988 Apr;21(4):983-990.
Simon, I. ; Scheraga, Harold A. ; St. John Manley, R. / STRUCTURE OF CELLULOSE. 1. LOW-ENERGY CONFORMATIONS OF SINGLE CHAINS. In: Macromolecules. 1988 ; Vol. 21, No. 4. pp. 983-990.
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