Multifaceted computational modeling in glycoscience
S Perez, O Makshakova - Chemical Reviews, 2022 - ACS Publications
Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
Predicting the structures of glycans, glycoproteins, and their complexes
RJ Woods - Chemical reviews, 2018 - ACS Publications
Complex carbohydrates are ubiquitous in nature, and together with proteins and nucleic
acids they comprise the building blocks of life. But unlike proteins and nucleic acids …
acids they comprise the building blocks of life. But unlike proteins and nucleic acids …
Synthesis of a glycan hairpin
G Fittolani, T Tyrikos-Ergas, A Poveda, Y Yu… - Nature Chemistry, 2023 - nature.com
The primary sequence of a biopolymer encodes the essential information for folding,
permitting to carry out sophisticated functions. Inspired by natural biopolymers, peptide and …
permitting to carry out sophisticated functions. Inspired by natural biopolymers, peptide and …
Glycan stability and flexibility: thermodynamic and kinetic characterization of nonconventional hydrogen bonding in Lewis antigens
J Kwon, A Ruda, HF Azurmendi, J Zarb… - Journal of the …, 2023 - ACS Publications
We provide evidence for CH-based nonconventional hydrogen bonds (H-bonds) for 10
Lewis antigens and two of their rhamnose analogues. We also characterize the …
Lewis antigens and two of their rhamnose analogues. We also characterize the …
Histo-blood group antigens as mediators of infections
JE Heggelund, A Varrot, A Imberty, U Krengel - Current opinion in structural …, 2017 - Elsevier
Highlights•Cells are covered by a dense, protective glycan layer, the glycocalyx.•Viruses,
bacteria and fungi exploit these glycans to gain entry to the host.•The mucus layer covering …
bacteria and fungi exploit these glycans to gain entry to the host.•The mucus layer covering …
[HTML][HTML] Molecular simulations of complex carbohydrates and glycoconjugates
E Fadda - Current Opinion in Chemical Biology, 2022 - Elsevier
Complex carbohydrates (glycans) are the most abundant and versatile biopolymers in
nature. The broad diversity of biochemical functions that carbohydrates cover is a direct …
nature. The broad diversity of biochemical functions that carbohydrates cover is a direct …
Minimizing the entropy penalty for ligand binding: lessons from the molecular recognition of the histo blood‐group antigens by human galectin‐3
A Gimeno, S Delgado, P Valverde… - Angewandte Chemie …, 2019 - Wiley Online Library
Ligand conformational entropy plays an important role in carbohydrate recognition events.
Glycans are characterized by intrinsic flexibility around the glycosidic linkages, thus in most …
Glycans are characterized by intrinsic flexibility around the glycosidic linkages, thus in most …
Ring puckering landscapes of glycosaminoglycan-related monosaccharides from molecular dynamics simulations
The conformational flexibility of the glycosaminoglycans (GAGs) is known to be key in their
binding and biological function, for example in regulating coagulation and cell growth. In this …
binding and biological function, for example in regulating coagulation and cell growth. In this …
Investigating conformational dynamics of Lewis Y oligosaccharides and elucidating blood group dependency of cholera using molecular dynamics
R Roy, B Ghosh, P Kar - ACS omega, 2020 - ACS Publications
Cholera is caused by Vibrio cholerae and is an example of a blood-group-dependent
disease. Recent studies suggest that the receptor-binding B subunit of the cholera toxin (CT) …
disease. Recent studies suggest that the receptor-binding B subunit of the cholera toxin (CT) …
Sequence-to-structure dependence of isolated IgG Fc complex biantennary N-glycans: a molecular dynamics study
AM Harbison, LP Brosnan, K Fenlon, E Fadda - Glycobiology, 2019 - academic.oup.com
Fc glycosylation of human immunoglobulins G (IgGs) is essential for their structural integrity
and activity. Interestingly, the specific nature of the Fc glycoforms is known to modulate the …
and activity. Interestingly, the specific nature of the Fc glycoforms is known to modulate the …