GROMOS96 43a1 performance on the characterization of glycoprotein conformational ensembles through molecular dynamics simulations

L Pol-Fachin, CL Fernandes, H Verli - Carbohydrate research, 2009 - Elsevier
Considering the small number of papers assessing the conformational profile of
glycoproteins through molecular dynamics (MD) simulations, the current work reports on a …

[PDF][PDF] Analysis and validation of carbohydrate three-dimensional structures

T Lütteke - Acta Crystallographica Section D: Biological …, 2009 - journals.iucr.org
Knowledge of the three-dimensional structures of the carbohydrate molecules is
indispensable for a full understanding of the molecular processes in which carbohydrates …

Assessment of glycoproteins dynamics from computer simulations

L Pol-Fachin, H Verli - Mini-Reviews in Organic Chemistry, 2011 - ingentaconnect.com
Glycoproteins are synthesized in most of the living organisms, being major components of
the outer surface of mammalian cells and most of the secreted proteins in eukaryotes …

Glycosylation is crucial for a proper catalytic site organization in human glucocerebrosidase

L Pol-Fachin, M Siebert, H Verli… - Glycoconjugate …, 2016 - Springer
Gaucher disease, an autosomal recessive disorder, is caused by a deficiency of
glucocerebrosidase (GCase) enzyme, a peripheral membrane-associated glycoprotein that …

Divergent synthesis of three classes of antifungal amphiphilic kanamycin derivatives

Q Zhang, MN Alfindee, JP Shrestha… - The Journal of …, 2016 - ACS Publications
A concise and novel method for site-selective alkylation of 1, 3, 6′, 3 ″-
tetraazidokanamycin has been developed that leads to the divergent synthesis of three …

Peptide secondary structures in the gas phase: consensus motif of N-linked glycoproteins

EJ Cocinero, EC Stanca-Kaposta… - Journal of the …, 2009 - ACS Publications
The possibility of secondary structure acting as a primary determinant in nature's choice of
the consensus sequon, NXS/T in all N-linked glycoproteins, has been addressed by …

Insights into the geometrical features underlying beta-O-GIcNAc glycosylation: Water pockets drastically modulate the interactions between the carbohydrate and the …

A Fernandez-Tejada, F Corzana… - Chemistry-a …, 2009 - investigacion.unirioja.es
A novel and simple model was proposed to explain the different relative orientation of the
peptide backbone and presentation of beta-N-scetyl-D-glucosamine (β-O-GlcNAc)-Thr and …

Structural Dynamics of N-Propionyl-d-glucosamine Probed by Infrared Spectroscopies and Ab Initio Computations

C Han, J Zhao, F Yang, J Wang - The Journal of Physical …, 2013 - ACS Publications
N-Acylglucosamine is an important component in many oligosaccharides in eukaryotes,
where it plays a very important biological role. Located between a glucose ring and an alkyl …

Exploring the Effect of Bioisosteric Replacement of Carboxamide by a Sulfonamide Moiety on N‐Glycosidic Torsions and Molecular Assembly: Synthesis and X‐ray …

A Srivastava, B Varghese… - Chemistry–A European …, 2013 - Wiley Online Library
N‐Glycoprotein linkage region constituents, 2‐acetamido‐2‐deoxy‐β‐d‐glucopyranose
(GlcNAc) and asparagine (Asn) are conserved among all the eukaryotes. To gain a better …

Low-Temperature Neutron Diffraction Structures of N-Glycoprotein Linkage Models and Analogues: Structure Refinement and Trifurcated Hydrogen Bonds

G Cioci, A Srivastava, D Loganathan… - Journal of the …, 2011 - ACS Publications
The biological addition of oligosaccharide moieties to asparagine residues of N-
glycoproteins influences the properties and bioactivities of these macromolecules. The low …