Extension and validation of the GROMOS 53A6(GLYC) parameter set for glycoproteins
Copyright © 2014 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 35(2014), 29 vom: 05. Nov., Seite 2087-95 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2014
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't carbohydrate force field glycosylation molecular dynamics sugar Carbohydrates Glycoproteins |
| Résumé: | Copyright © 2014 Wiley Periodicals, Inc. An extension of the GROMOS 53A6GLYC force field for carbohydrates to encompass glycoprotein linkages is presented. The set includes new atomic charges and incorporates adequate torsional potential parameters for N-, S-, C-, P-, and O-glycosydic linkages, offering compatibility with the GROMOS force field family for proteins. Validation included the description of glycosydic linkage geometries between amino acid and monosaccharide residues, comparison of NMR-derived protein-carbohydrate and carbohydrate-carbohydrate nuclear overhauser effect (NOE) signals for glycoproteins and the effects of glycosylation on protein flexibility and dynamics |
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| Description: | Date Completed 28.05.2015 Date Revised 29.09.2014 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23721 |