NMR investigations of glycan conformation, dynamics, and interactions

J Angulo, A Ardá, S Bertuzzi, A Canales… - Progress in Nuclear …, 2024 - Elsevier
Glycans are ubiquitous in nature, decorating our cells and serving as the initial points of
contact with any visiting entities. These glycan interactions are fundamental to host …

Target Discovery Driven by Chemical Biology and Computational Biology

B Lyu, W Gou, F Xu, L Chen, Z Wang… - The Chemical …, 2025 - Wiley Online Library
Target identification is crucial for drug screening and development because it can reveal the
mechanism of drug action and ensure the reliability and accuracy of the results. Chemical …

Accelerating drug target inhibitor discovery with a deep generative foundation model

V Chenthamarakshan, SC Hoffman, CD Owen… - Science …, 2023 - science.org
Inhibitor discovery for emerging drug-target proteins is challenging, especially when target
structure or active molecules are unknown. Here, we experimentally validate the broad utility …

Absolute affinities from quantitative shotgun glycomics using concentration-independent (COIN) native mass spectrometry

DT Bui, J Favell, EN Kitova, Z Li, KA McCord… - ACS Central …, 2023 - ACS Publications
Native mass spectrometry (nMS) screening of natural glycan libraries against glycan-binding
proteins (GBPs) is a powerful tool for ligand discovery. However, as the glycan …

Elucidation of the binding behavior between tetracycline and bovine casein by multi-spectroscopic and molecular simulation methods

A Wen, Y Chen, S Yuan, H Yu, Y Guo, Y Cheng… - Journal of …, 2023 - Elsevier
Bovine casein was used as a model protein to explore the binding behavior of food matrix
with residual antibiotics. The interaction mechanism between casein and tetracycline (TC) …

[HTML][HTML] ProteinReDiff: Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models

VTD Nguyen, ND Nguyen, TS Hy - Structural Dynamics, 2024 - pubs.aip.org
Proteins, serving as the fundamental architects of biological processes, interact with ligands
to perform a myriad of functions essential for life. Designing functional ligand-binding …

Binding of Glycans to the SARS CoV‐2 Spike Protein, an Open Question: NMR Data on Binding Site Localization, Affinity, and Selectivity

T Maass, G Ssebyatika, M Brückner… - … A European Journal, 2022 - Wiley Online Library
We have used NMR experiments to explore the binding of selected glycans and
glycomimetics to the SARS CoV‐2 spike glycoprotein (S‐protein) and to its receptor binding …

Exploring the fatty acid binding pocket in the SARS-CoV-2 spike protein–confirmed and potential ligands

L Queirós-Reis, JR Mesquita, A Brancale… - Journal of Chemical …, 2023 - ACS Publications
Severe Acute Respiratory syndrome 2 (SARS-CoV-2) is a respiratory virus responsible for
coronavirus disease 19 (COVID-19) and the still ongoing and unprecedented global …

Structure-based approaches against COVID-19

TC Huang, KH Liang, TJ Chang, KF Hung… - Journal of the …, 2024 - journals.lww.com
Abstract The coronavirus disease 2019 (COVID-19) pandemic has had a major impact on
human life. This review highlights the versatile roles of both classical and modern structure …

Complex-based ligand-binding proteins redesign by equivariant diffusion-based generative models

VTD Nguyen, ND Nguyen, TS Hy - bioRxiv, 2024 - biorxiv.org
Proteins, serving as the fundamental architects of biological processes, interact with ligands
to perform a myriad of functions essential for life. The design and optimization of ligand …