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 …

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 …

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 …

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 …

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 …

[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 …

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 …

Ring puckering landscapes of glycosaminoglycan-related monosaccharides from molecular dynamics simulations

I Alibay, RA Bryce - Journal of Chemical Information and …, 2019 - ACS Publications
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 …

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) …

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 …