articleJournal of Computational ChemistrySep 11, 2007GREEN OA

GLYCAM06: A generalizable biomolecular force field. Carbohydrates

KNKarl N. KirschnerABAustin B. YongyeSMSarah M. TschampelJGJorge González‐OuteiriñoCRCharlisa R. Daniels

University of Georgia · Zero to Three

PubMed
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Abstract

A new derivation of the GLYCAM06 force field, which removes its previous specificity for carbohydrates, and its dependency on the AMBER force field and parameters, is presented. All pertinent force field terms have been explicitly specified and so no default or generic parameters are employed. The new GLYCAM is no longer limited to any particular class of biomolecules, but is extendible to all molecular classes in the spirit of a small-molecule force field. The torsion terms in the present work were all derived from quantum mechanical data from a collection of minimal molecular fragments and related small molecules. For carbohydrates, there is now a single parameter set applicable to both alpha- and…

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Topics & keywords

Topics
Keywords
  • Dihedral angle
  • Force field (fiction)
  • Conformational isomerism
  • Molecule
  • Torsion (gastropod)
  • Molecular dynamics
  • Biomolecule
  • Chemistry
UN Sustainable Development Goals
  • Affordable and clean energy
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