Rapid and Reliable Conformational Analysis of Glycans by Small Angle X-Ray Scattering Guided Molecular Dynamics Simulations.

ABSTRACT: Glycan conformations play essential roles in biological recognition, immune response, and cellular communication, as well as the properties of carbohydrate-based materials. Despite their importance, analyzing their secondary structures poses significant challenges due to their inherent molecular flexibility and extensive hydration. Traditional techniques like nuclear magnetic resonance (NMR) and X-ray crystallography often struggle to capture their dynamic nature accurately. Computational approaches, particularly molecular dynamics (MD) simulations, have emerged as a powerful tool to study glycan conformations, but their accuracy relies heavily on validation against experimental data. In this study, the conformation of glycans in the solution state is investigated by integrating small-angl

SUBMITTER: Vazquez-Mena Y 

PROVIDER: S-EPMC12677716 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature