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August 20, 2026Glycobiology

Understanding fibroblast growth factor–heparan sulfate recognition by molecular dynamics approaches

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Authors

SSSergey A. SamsonovASAdam SieradzanAYAvner Yayon

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Overview

Computational study reveals how sulfation patterns and chain length govern binding specificity in fibroblast growth factor complexes, highlighting key principles of the glycosaminoglycan sulfation...

Key Points

  • Investigate the molecular recognition mechanisms between fibroblast growth factors and heparan sulfate using molecular dynamics simulations, specifically testing how 6-O-desulfation alters binding behavior.
  • Evaluated the predictive performance of existing computational protocols and molecular dynamics approaches for modeling protein-glycosaminoglycan complexes.
  • Simulated the structural and thermodynamic effects of heparin 6-O-desulfation across varied oligosaccharide lengths using all-atom and coarse-grained molecular models.
  • Binding specificity between fibroblast growth factors and glycosaminoglycans shifts between predominantly electrostatic forces and a combined electrostatic-hydrophobic interplay, governed by oligosaccharide length and 6-O-sulfation patterns.
  • A previously established coarse-grained computational model successfully reproduced the structural conformations and thermodynamic binding parameters of the simulated protein-sugar complexes.

Cite This Study

Samsonov et al. (2026) studied this question.

synapsesocial.com/papers/6a9bda6b62187d6863baffe4https://doi.org/10.1093/glycob/cwag067
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