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Computational predi...
Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models
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Mishra, Sushil Kumar (författare)
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- Sund, Johan (författare)
- Uppsala universitet,Beräknings- och systembiologi
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- Åqvist, Johan (författare)
- Uppsala universitet,Beräknings- och systembiologi
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Koca, Jaroslav (författare)
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(creator_code:org_t)
- 2012-07-27
- 2012
- Engelska.
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Ingår i: Journal of Computational Chemistry. - : Wiley. - 0192-8651 .- 1096-987X. ; 33:29, s. 2340-2350
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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 ligandmetal 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.
Nyckelord
- free energy
- saccharides
- linear interaction energy
- molecular dynamics
- Ralstonia solanacearum lectin
- Pseudomonas aeruginosa lectin-II
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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