On scientific understanding with artificial intelligence

M Krenn, R Pollice, SY Guo, M Aldeghi… - Nature Reviews …, 2022 - nature.com
An oracle that correctly predicts the outcome of every particle physics experiment, the
products of every possible chemical reaction or the function of every protein would …

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 …

Fine-tuning the spike: role of the nature and topology of the glycan shield in the structure and dynamics of the SARS-CoV-2 S

AM Harbison, CA Fogarty, TK Phung, A Satheesan… - Chemical …, 2022 - pubs.rsc.org
The dense glycan shield is an essential feature of the SARS-CoV-2 spike (S) architecture,
key to immune evasion and to the activation of the prefusion conformation. Recent studies …

[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 …

The role of fucose-containing glycan motifs across taxonomic kingdoms

L Thomès, D Bojar - Frontiers in Molecular Biosciences, 2021 - frontiersin.org
The extraordinary diversity of glycans leads to large differences in the glycomes of different
kingdoms of life. Yet, while most monosaccharides are solely found in certain taxonomic …

Reprogramming sphingolipid glycosylation is required for endosymbiont persistence in Medicago truncatula

WM Moore, C Chan, T Ishikawa, EA Rennie, HML Wipf… - Current Biology, 2021 - cell.com
Plant endosymbiosis relies on the development of specialized membranes that encapsulate
the endosymbiont and facilitate nutrient exchange. However, the identity and function of …

Conformational preferences of triantennary and tetraantennary hybrid N-glycans in aqueous solution: Insights from 20 μs long atomistic molecular dynamic …

R Roy, S Poddar, MF Sk, P Kar - Journal of Biomolecular Structure …, 2023 - Taylor & Francis
In the current study, we have investigated the conformational dynamics of a triantennary (N-
glycan1) and tetraantennary (N-glycan2) hybrid N-glycans found on the surface of the HIV …

Rapid automated annotation and analysis of N-glycan mass spectrometry imaging data sets using NGlycDB in METASPACE

D Veličković, T Bečejac, S Mamedov… - Analytical …, 2021 - ACS Publications
Imaging N-glycan spatial distribution in tissues using mass spectrometry imaging (MSI) is
emerging as a promising tool in biological and clinical applications. However, there is …

Oligomannose N-Glycans 3D Architecture and Its Response to the FcγRIIIa Structural Landscape

CA Fogarty, E Fadda - The journal of physical chemistry B, 2021 - ACS Publications
Oligomannoses are evolutionarily the oldest class of N-glycans, where the arms of the
common pentasaccharide unit, ie, Manα (1–6)-[Manα (1–3)]-Manβ (1–4)-GlcNAcβ (1–4) …

Identification and characterization of an α-1, 3 mannosidase from Elizabethkingia meningoseptica and its potential attenuation impact on allergy associated with cross …

D Shen, X Lu, W Li, L Zou, Y Tong, L Wang… - Biochemical and …, 2023 - Elsevier
Abstract Core α-1, 3 mannose is structurally near the core xylose and core fucose on core
pentasaccharide from plant and insect glycoproteins. Mannosidase is a useful tool for …