Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models

@article{Mishra2012ComputationalPO,
  title={Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models},
  author={S. Mishra and J. Sund and J. {\AA}qvist and J. Ko{\vc}a},
  journal={Journal of Computational Chemistry},
  year={2012},
  volume={33}
}
  • S. Mishra, J. Sund, +1 author J. Koča
  • Published 2012
  • Chemistry, Medicine, Computer Science
  • Journal of Computational Chemistry
The linear interaction energy (LIE) method to compute binding free energies is applied to lectin‐monosaccharide complexes. Here, we calculate the binding free energies of monosaccharides to the Ralstonia solanacearum lectin (RSL) and the Pseudomonas aeruginosa lectin‐II (PA‐IIL). The standard LIE model performs very well for RSL, whereas the PA‐IIL system, where ligand binding involves two calcium ions, presents a major challenge. To overcome this, we explore a new variant of the LIE model… Expand
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