|
|
|
|
| LEADER |
01000caa a22002652 4500 |
| 001 |
NLM234015586 |
| 003 |
DE-627 |
| 005 |
20250216121041.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2014 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.23517
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n0780.xml
|
| 035 |
|
|
|a (DE-627)NLM234015586
|
| 035 |
|
|
|a (NLM)24375430
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Nivedha, Anita K
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Importance of ligand conformational energies in carbohydrate docking
|b Sorting the wheat from the chaff
|
| 264 |
|
1 |
|c 2014
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 03.10.2014
|
| 500 |
|
|
|a Date Revised 10.11.2023
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a Copyright © 2013 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a Docking algorithms that aim to be applicable to a broad range of ligands suffer reduced accuracy because they are unable to incorporate ligand-specific conformational energies. Here, we develop a set of Carbohydrate Intrinsic (CHI) energy functions that quantify the conformational properties of oligosaccharides, based on the values of their glycosidic torsion angles. The relative energies predicted by the CHI energy functions mirror the conformational distributions of glycosidic linkages determined from a survey of oligosaccharide-protein complexes in the protein data bank. Addition of CHI energies to the standard docking scores in Autodock 3, 4.2, and Vina consistently improves pose ranking of oligosaccharides docked to a set of anticarbohydrate antibodies. The CHI energy functions are also independent of docking algorithm, and with minor modifications, may be incorporated into both theoretical modeling methods, and experimental NMR or X-ray structure refinement programs
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, N.I.H., Extramural
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
4 |
|a antibody
|
| 650 |
|
4 |
|a autodock vina
|
| 650 |
|
4 |
|a carbohydrate
|
| 650 |
|
4 |
|a docking
|
| 650 |
|
4 |
|a energy function
|
| 650 |
|
7 |
|a Antibodies
|2 NLM
|
| 650 |
|
7 |
|a Carbohydrates
|2 NLM
|
| 650 |
|
7 |
|a Ligands
|2 NLM
|
| 700 |
1 |
|
|a Makeneni, Spandana
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Foley, Bethany Lachele
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Tessier, Matthew B
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Woods, Robert J
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 7 vom: 15. März, Seite 526-39
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:35
|g year:2014
|g number:7
|g day:15
|g month:03
|g pages:526-39
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.23517
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 35
|j 2014
|e 7
|b 15
|c 03
|h 526-39
|