QM/MM distortion energies in Di- and oligosaccharides complexed with proteins

Alfred D. French, Glenn P. Johnson, Anne Marie Kelterer, Michael K. Dowd, Christopher J. Cramer

Research output: Contribution to journalArticleResearchpeer-review

Abstract

To investigate whether linkages between monosaccharide residues are unusually distorted by their interactions with proteins, φ and Ψ values for fragments of cellulose and starch were taken from the Protein Data Bank. These experimental conformations were then plotted on energy surfaces that were calculated with a hybrid of HF/6-31G* and MM3(96) energies. Energy values corresponding to each crystallographic conformation were then pooled. Nearly 70% of the 210 structures had energies of 1 kcal mol-1 or less. A cumulative frequency analysis showed that most points fell on a curve that had an exponential decrease in the number of observed structures as the energy increased. This is analogous to a Boltzmann distribution but at higher temperature. This analysis showed that more than 90% of the linkages were not unusually distorted, and the distribution was similar to that found for small-molecule crystals of carbohydrates. However, above 2 kcal mol-1, the observed points deviated from the curve. Most of these high-energy observations were from linkages being broken by enzymatic attack, but others were not, and some scissile linkages were not unusually distorted.

Original languageEnglish
Pages (from-to)416-425
Number of pages10
JournalInternational journal of quantum chemistry
Volume84
Issue number4
DOIs
Publication statusPublished - 6 Jun 2001

Fingerprint

Disaccharides
Oligosaccharides
Conformations
linkages
proteins
Monosaccharides
Interfacial energy
Cellulose
Starch
Proteins
Carbohydrates
Crystals
Molecules
energy
monosaccharides
Boltzmann distribution
starches
carbohydrates
curves
cellulose

Keywords

  • Boltzmann distribution
  • Carbohydrate
  • Cellobiose
  • Conformational analysis
  • Enzyme
  • Lactose
  • Maltose
  • Molecular mechanics
  • Quantum mechanics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

QM/MM distortion energies in Di- and oligosaccharides complexed with proteins. / French, Alfred D.; Johnson, Glenn P.; Kelterer, Anne Marie; Dowd, Michael K.; Cramer, Christopher J.

In: International journal of quantum chemistry, Vol. 84, No. 4, 06.06.2001, p. 416-425.

Research output: Contribution to journalArticleResearchpeer-review

French, Alfred D. ; Johnson, Glenn P. ; Kelterer, Anne Marie ; Dowd, Michael K. ; Cramer, Christopher J. / QM/MM distortion energies in Di- and oligosaccharides complexed with proteins. In: International journal of quantum chemistry. 2001 ; Vol. 84, No. 4. pp. 416-425.
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