. "14740" . "11"^^ . "http://onlinelibrary.wiley.com/doi/10.1002/jcc.23081/abstract" . . "RIV/00216224:14740/12:00057516" . "000309190800007" . "Sund, Johan" . "4"^^ . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "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\u2013metal 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." . . "128292" . "Ko\u010Da, Jaroslav" . . "Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models"@en . . "2"^^ . . "Aqvist, Johan" . "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\u2013metal 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."@en . . "RIV/00216224:14740/12:00057516!RIV13-GA0-14740___" . "P(ED1.1.00/02.0068), P(GD301/09/H004), P(ME08008)" . . . "33" . . . "Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models"@en . . . . . "[85D01CF4E500]" . . . "Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models" . . "29" . . . . "Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models" . "free energy; saccharides; linear interaction energy; molecular dynamics; Ralstonia solanacearum lectin; Pseudomonas aeruginosa lectin-II"@en . "10.1002/jcc.23081" . . "0192-8651" . "Journal of Computational Chemistry" . "Mishra, Sushil Kumar" .