Pathways to a shiny future: Building the foundation for computational physical chemistry and biophysics in 2050

D Biriukov, R Vácha - ACS Physical Chemistry Au, 2024 - ACS Publications
In the last quarter-century, the field of molecular dynamics (MD) has undergone a
remarkable transformation, propelled by substantial enhancements in software, hardware …

Functional implications of glycans and their curation: insights from the workshop held at the 16th Annual International Biocuration Conference in Padua, Italy

K Martinez, J Agirre, Y Akune, KF Aoki-Kinoshita… - Database, 2024 - academic.oup.com
Dynamic changes in protein glycosylation impact human health and disease progression.
However, current resources that capture disease and phenotype information focus primarily …

Role of N343 glycosylation on the SARS-CoV-2 S RBD structure and co-receptor binding across variants of concern

CM Ives, L Nguyen, CA Fogarty, AM Harbison… - Elife, 2024 - elifesciences.org
Glycosylation of the SARS-CoV-2 spike (S) protein represents a key target for viral evolution
because it affects both viral evasion and fitness. Successful variations in the glycan shield …

Modeling Protein–Glycan Interactions with HADDOCK

A Ranaudo, M Giulini, A Pelissou Ayuso… - Journal of Chemical …, 2024 - ACS Publications
The term glycan refers to a broad category of molecules composed of monosaccharide units
linked to each other in a variety of ways, whose structural diversity is related to different …

Navigating the maze of mass spectra: a machine-learning guide to identifying diagnostic ions in O-glycan analysis

J Urban, R Joeres, L Thomès, KA Thomsson… - Analytical and …, 2024 - Springer
Structural details of oligosaccharides, or glycans, often carry biological relevance, which is
why they are typically elucidated using tandem mass spectrometry. Common approaches to …