GlycobiologyPolysaccharidesMolecular Docking SimulationWaterProteinsLigands
Water-guided docking improves prediction of protein-glycan complexes.
Jorge O Lannot, Esteban L Rey, Marcelo D Gamarra, Marcelo A Martí, Carlos P Modenutti
Published: 202610.1093/glycob/cwag005
Abstract
Accurate prediction of structure of protein-carbohydrate complexes remains a significant challenge in structural glycobiology, largely due to the flexibility of glycans and the shallow, hydrophilic nature of their binding sites. To address this issue…
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