Analysis of protein-glycan recognition using absolute binding free energies
Richard Bryce,
Irfan Alibay,
Philip Biggin
et al.
Abstract:Carbohydrates are key biological mediators of molecular recognition and signalling processes. In this work, we explore the ability of absolute binding free energy (ABFE) calculations to predict the affinities of a set of five related carbohydrate ligands for the lectin protein, concanavalin A, ranging from 27-atom monosaccharides to a 120-atom complex-type N-linked glycan core pentasaccharide. ABFE calculations quantitatively rank and estimate the affinity of the ligands in relation to microcalorimetry, with a… Show more
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