Abstract:
:The partitioning of the overall molecular charge distribution into atom centered monopole charges, while quantum mechanically ill-defined, is nevertheless a technique which finds applications in several broad classes of chemical problems. Charges derived from fits to electrostatic potentials have an intuitive appeal since, in principle, these could be derived from either theoretical or experimental data. It has been noted, however, that such potential derived charges can be conformationally dependent in ways that do not appear to reflect the changes in the molecular wavefunction. Both the algorithm used for selecting points at which the molecular electrostatic potential will be fit and the density of points used in the fit have been suggested to influence the resultant charges. Recently [Stouch TR, Williams DE (1992) J Comp Chem 13: 622-32; Stouch TR, Williams DE (1993) J Comp Chem 14: 858-66] it has been noted that numerical difficulties may make it impossible to fit all the atomic charges in a molecule. Singular value decomposition (SVD) of the linear least squares matrices used in fitting atom based monopoles to molecular electrostatic potentials provides a tool for evaluating the integrity of the calculated charges. Based on the SVD analysis for a selected group of molecules we have noted particularly that increasing the molecular size reduces the fraction of charges which can be validly assigned. Users of PD derived charges, especially those who are using those charges for tasks other than reproduction of the MEP, should be aware that there is a high probability that a significant portion of those charges are statistically unreliable. Therefore, charges in many biological molecules, such as sugars, prove to be difficult to obtain by potential derived (PD) methods such as CHELP or CHELPG. Results from the SVD can be used to both assess PD charges and to generate an improved, albeit incomplete, set. Improved PD fits are presented for a series of simple saccharides.
journal_name
Glycoconj Jjournal_title
Glycoconjugate journalauthors
Carey C,Chirlian LE,Francl MM,Gange DMdoi
10.1023/a:1018511804498subject
Has Abstractpub_date
1997-06-01 00:00:00pages
501-5issue
4eissn
0282-0080issn
1573-4986journal_volume
14pub_type
杂志文章abstract::Nucleic acids bearing glycans of various structures have been under vigorous investigation in the past decade. The carbohydrate moieties of such complexes can serve as recognition sites for carbohydrate-binding proteins-lectins-and initiate receptor-mediated endocytosis. Therefore, carbohydrates can enhance cell targe...
journal_title:Glycoconjugate journal
pub_type: 杂志文章,评审
doi:10.1007/s10719-006-9023-y
更新日期:2007-04-01 00:00:00
abstract::Humans, in contrast to other mammals, do not synthesize N-glycolyl-neuraminic acid (Neu5Gc) due to a deletion in the gene (cmah) encoding the enzyme responsible for this conversion, the cytidine monophospho-N-acetyl-neuraminic acid hydroxylase (CMP-Neu5Ac hydroxylase). The detection of considerable amounts of Neu5Gc-s...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/s10719-013-9473-y
更新日期:2013-10-01 00:00:00
abstract::Podocalyxin (PC) was first identified as a heavily sialylated transmembrane protein of glomerular podocytes. Recent studies suggest that PC is a remarkable glycoconjugate that acts as a universal glyco-carrier. The glycoforms of PC are responsible for multiple functions in normal tissue, human cancer cells, human embr...
journal_title:Glycoconjugate journal
pub_type: 杂志文章,评审
doi:10.1007/s10719-016-9757-0
更新日期:2017-04-01 00:00:00
abstract::Frog integumentary mucin B.1 (FIM-B.1) represents a polymorphic extracellular mosaic protein which contains tandemly arranged serine/threonine-rich modules as well as cysteine-rich domains. The latter are probably important for oligomerization of FIM-B.1 and have also been found in many proteins of the complement casc...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF00702337
更新日期:1996-10-01 00:00:00
abstract::Two Arabidopsis xylosyltransferases, designated RGXT1 and RGXT2, were recently expressed in Baculovirus transfected insect cells and by use of the free sugar assay shown to catalyse transfer of D-xylose from UDP-alpha-D-xylose to L-fucose and derivatives hereof. We have now examined expression of RGXT1 and RGXT2 in Pi...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/s10719-009-9242-0
更新日期:2009-12-01 00:00:00
abstract::A novel cold-water-soluble polysaccharide (BEP), with a molecular weight of 6.0 × 106 Da, was isolated from Boletus edulis. BEP consists of galactose, glucose, xylose, mannose, glucuronic, and galacturonic acid in a ratio of 0.34:0.28:0.28:2.57:1.00:0.44. The IR results showed that BEP was an acid polysaccharide, cont...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/s10719-021-09972-0
更新日期:2021-01-28 00:00:00
abstract::Sulfated galactans (SGs) are highly anionic marine galactose-composed homopolysaccharides. Although their structures vary among species, their main features are conserved among phyla. Green algal SGs are quite heterogeneous, although preponderantly composed of 3-beta-D-Galp units. The red algal SGs (like agar and carr...
journal_title:Glycoconjugate journal
pub_type: 杂志文章,评审
doi:10.1007/s10719-009-9251-z
更新日期:2010-01-01 00:00:00
abstract::Three-dimensional structures of the natural substrate unit for the enzyme N-acetylglucosamine-transferase II, GIcNAc-Man3-GlcNAc2, were investigated by molecular modelling methods. Molecular dynamics (MD) and molecular mechanics calculations on two hexasaccharides, namely GlcNAc-Man3-GlcNAc2-Asn and GlcNAc-Man3-GlcNAc...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1023/a:1006976408074
更新日期:1998-02-01 00:00:00
abstract::The intestinal pathogen Escherichia coli serotype O104:H4 (ECO104) can cause bloody diarrhea and haemolytic uremic syndrome. The ECO104 O antigen has the unique repeating unit structure [4Galα1-4Neu5,7,9Ac3α2-3Galβ1-3GalNAcβ1-], which includes the mammalian sialyl-T antigen as an internal structure. Previously, we ide...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/s10719-017-9799-y
更新日期:2018-02-01 00:00:00
abstract::In aging and diabetes, glycation of collagen molecules leads to the formation of cross-links that could alter the surface charge on collagen fibrils, and hence affect the properties and correct functioning of a number of tissues. The electron-optical stain phosphotungstic acid (PTA) binds to positively charged amino a...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1023/a:1006928403140
更新日期:1998-08-01 00:00:00
abstract::Jacalin and M. pomifera agglutinin are T-antigen specific lectins with alpha 4 beta 4 structures that show far greater micro-heterogeneity than plant lectins from other families, due to multiple genetic isoforms and post-translational processing. Electrospray mass spectrometry and combined liquid chromatography-electr...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF00731357
更新日期:1995-04-01 00:00:00
abstract::The SewA385T mutation of the FUT2 gene was found to correlate with both the erthrocyte Le(a + b+) and/or salivary ABH partial-secretor phenotypes of Polynesians. Constructs with FUT1 and FUT2 wild type genes, and the FUT2 SewA385T, seG428A and seC571T mutated alleles, were cloned into pcDNAI, and expressed in COS-7 ce...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF01053194
更新日期:1996-12-01 00:00:00
abstract::Blood group antigen-related oligosaccharides have been implicated in growth regulation, cell mobility control and adhesion; we are therefore interested in the localization of receptors for these oligosaccharides in tumour cells. Labelled neoglycoconjugates that carry synthetic sugar structures are suitable tools to de...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF00731207
更新日期:1994-08-01 00:00:00
abstract::Carbohydrate-carbohydrate interaction is a reliable and versatile mechanism for cell adhesion and recognition. Glycosphingolipid (GSL) clusters at the cell membrane are mainly involved in this interaction. To investigate carbohydrate-carbohydrate interaction an integrated strategy (Glyconanotechnology) was developed. ...
journal_title:Glycoconjugate journal
pub_type: 杂志文章,评审
doi:10.1023/B:GLYC.0000044846.80014.cb
更新日期:2004-01-01 00:00:00
abstract::Homology searches indicated that up to five class I α-mannosidases (glycohydrolase family 47) and eight class II α-mannosidases (glycohydrolase family 38) are encoded by the fruitfly (Drosophila melanogaster) genome. Selected example mannosidases were expressed in secreted form using the yeast Pichia pastoris. A numbe...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/s10719-013-9495-5
更新日期:2013-12-01 00:00:00
abstract::Mammalian sulfoglycolipids are comprised of two major members, sulfatide (SO(3)-3Gal-ceramide) and seminolipid (SO(3)-3Gal-alkylacylglycerol). Sulfatide is abundant in the myelin sheath and seminolipid is expressed on the spermatogenic cells. Cerebroside sulfotransferase (CST)-deficient mice generated by gene targetin...
journal_title:Glycoconjugate journal
pub_type: 杂志文章,评审
doi:10.1023/B:GLYC.0000043749.06556.3d
更新日期:2004-01-01 00:00:00
abstract::Oral exposure to lectins or the presence or absence of bacteria in the rat small intestine were shown by histological methods using anti-lectin antibodies or digoxigenin-labelled lectins to have major effects on the state of glycosylation of lumenal membranes and cytoplasmic glycoconjugates of epithelial cells. Taken ...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF00731865
更新日期:1995-02-01 00:00:00
abstract::Amphipathic sulpholipids have been shown to inhibit pancreatic serine proteases due to their detergent-like properties. To evaluate the structural requirement for this inhibitory activity, we examined the effects of various derivatives of sulphoglycolipids, some of which were prepared by deacylation with sphingolipid ...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1023/a:1010988709764
更新日期:2000-11-01 00:00:00
abstract::In this study, the antibody 3G9-A was assayed for activity against human erythrocyte glycosphingolipids. The antibody was found to recognize glycosphingolipid components from blood group A erythrocytes but not glycosphingolipids from blood group B or O erythrocytes. Subsequent investigation revealed that the glycosphi...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF00731482
更新日期:1996-06-01 00:00:00
abstract::The sap-sucking homopteran insects, commonly known as aphids and leafhoppers are responsible for a huge amount of lost productivity of mustard, chickpea, cabbage, rice and many other important crops. Due to their unique feeding habits and ability to build up a huge population in a very short time, they are very diffic...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1023/B:GLYC.0000043288.72051.7c
更新日期:2004-01-01 00:00:00
abstract::A sialoglycopeptide was isolated from buffalo colostrum in pure form by chromatography on Sephadex G-25 and QAE-Sephadex A-25. This was found to be homogeneous by cellulose acetate membrane electrophoresis and reverse phase HPLC. It consisted of fucose, galactose, mannose, N-acetyl glucosamine and N-acetyl neuraminic ...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF01049681
更新日期:1996-02-01 00:00:00
abstract::Transmannosylation from mannotriose (Man beta 1-4Man beta 1-4Man) to the 4-position at the nonreducing end N-acetylglucosaminyl residue of N,N'-diacetylchitobiose was regioselectively induced through the use of beta-D-mannanase from Aspergillus niger. The enzyme formed the trisaccharide Man beta 1-4GlcNAc beta 1-4GlcN...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF00731150
更新日期:1994-04-01 00:00:00
abstract::UDP-GlcNAc:alpha3-D-mannoside beta1,2- N -acetylglucosaminyltransferase I (GnTI; EC 2.4.1.101) is a Golgi-resident glycosyltransferase that is essential for the processing of oligomannose to hybrid and complex N-glycans in higher eukaryotes. The cDNA of Nicotiana tabacum GnTI has been cloned and characterised previous...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1023/B:GLYC.0000045099.29038.04
更新日期:2004-01-01 00:00:00
abstract::Incubation of synthetic Man beta 1-4GlcNAc beta-OMe, GalNAc beta 1-4GlcNAc beta-OMe, Glc beta 1-4GlcNAc beta-OMe, and GlcNAc beta 1-4GlcNAc beta-OMe with CMP-Neu5Ac and rat liver Gal beta 1-4GlcNAc alpha(2-6)-sialyltransferase resulted in the formation of Neu5Ac alpha 2-6Man beta 1-4GlcNAc beta-OMe, Neu5Ac alpha 2-6Ga...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF00731191
更新日期:1993-02-01 00:00:00
abstract::Serum GP73 is a functional resident Golgi type II membrane protein with three potential N-glycosylation sites. In this study, we used multiple lectin assays to analyze glycan patterns of serum GP73 and evaluated its diagnostic value for distinguishing hepatocellular carcinoma (HCC) from liver cirrhosis (LC). Firstly, ...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/s10719-015-9614-6
更新日期:2015-12-01 00:00:00
abstract::A monoclonal antibody (mAb 8281) specific for the terminal beta-galactose (beta Gal) of glycosphingolipids (GSL) and glycoproteins was produced from mice immunized with lipid extract from fresh acute lymphocytic leukemia (ALL) cells. Immuno-thin layer chromatography (ITLC) and competition assays with purified neutral ...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/BF00731643
更新日期:1991-02-01 00:00:00
abstract::Exposure of neuronal cells to nanomolar concentrations of oligosaccharide portions of ganglioside GM2 and GT1b stimulates cAMP-dependent protein kinase (PKA) Ca2+/calmodulin-dependent protein kinase II (CaMKII), respectively, in a few seconds suggesting the presence of glyco-receptor-like molecules on the surface of t...
journal_title:Glycoconjugate journal
pub_type: 杂志文章,评审
doi:10.1023/B:GLYC.0000016742.88750.1a
更新日期:2004-01-01 00:00:00
abstract::The structures of the branched capsular polysaccharides of group B streptococcus type III (GBSIIIPS) and Streptococcus pneumoniae type 14 (Pn14PS) are identical apart from the (α2→3)-linked sialic acid in the side chains of GBSIIIPS. The present study tries to determine the minimal epitope in GBSIIIPS, using both a pa...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/s10719-011-9354-1
更新日期:2011-12-01 00:00:00
abstract::Fucosylated oligosaccharides have an important role in maintaining a healthy immune system and homeostatic gut microflora. This study employed a commercial β-galactosidase in the production of fucose-containing galacto-oligosaccharides (fGOS) from lactose and fucose. The production was optimized using experiment desig...
journal_title:Glycoconjugate journal
pub_type: 杂志文章
doi:10.1007/s10719-017-9794-3
更新日期:2018-02-01 00:00:00
abstract::The carbohydrate determinants, sialyl Lewis A and sialyl Lewis X, which are frequently expressed on human cancer cells, serve as ligands for a cell adhesion molecule of the selectin family, E-selectin, which is expressed on vascular endothelial cells. These carbohydrate determinants are involved in the adhesion of can...
journal_title:Glycoconjugate journal
pub_type: 杂志文章,评审
doi:10.1023/a:1018532409041
更新日期:1997-08-01 00:00:00