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231224s2014 xx |||||o 00| ||eng c |
| 024 |
7 |
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|a 10.1002/jcc.23721
|2 doi
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|a pubmed25n0805.xml
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|a eng
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1 |
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|a Pol-Fachin, Laercio
|e verfasserin
|4 aut
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|a Extension and validation of the GROMOS 53A6(GLYC) parameter set for glycoproteins
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|c 2014
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 28.05.2015
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|a Date Revised 29.09.2014
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2014 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a carbohydrate
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|a force field
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|a glycosylation
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| 650 |
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|a molecular dynamics
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| 650 |
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|a sugar
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|a Carbohydrates
|2 NLM
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| 650 |
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|a Glycoproteins
|2 NLM
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1 |
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|a Verli, Hugo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Lins, Roberto D
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 29 vom: 05. Nov., Seite 2087-95
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:35
|g year:2014
|g number:29
|g day:05
|g month:11
|g pages:2087-95
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|u http://dx.doi.org/10.1002/jcc.23721
|3 Volltext
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