Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models
| Authors | |
|---|---|
| Year of publication | 2012 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Computational Chemistry |
| MU Faculty or unit | |
| Citation | |
| Web | http://onlinelibrary.wiley.com/doi/10.1002/jcc.23081/abstract |
| Doi | http://dx.doi.org/10.1002/jcc.23081 |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | free energy; saccharides; linear interaction energy; molecular dynamics; Ralstonia solanacearum lectin; Pseudomonas aeruginosa lectin-II |
| Attached files | |
| Description | 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, where ligand–metal ion interactions are scaled separately. This model also predicts the saccharide binding preference of PA-IIL on mutation of the receptor, which may be useful for protein engineering of lectins. |
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