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. 2015 Jan;29(1):13-21.
doi: 10.1007/s10822-014-9792-5. Epub 2014 Nov 29.

Binding Energy Calculations for Hevein-Carbohydrate Interactions Using Expanded Ensemble Molecular Dynamics Simulations

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Binding Energy Calculations for Hevein-Carbohydrate Interactions Using Expanded Ensemble Molecular Dynamics Simulations

Chaitanya A K Koppisetty et al. J Comput Aided Mol Des. .

Abstract

Accurate estimation of protein-carbohydrate binding energies using computational methods is a challenging task. Here we report the use of expanded ensemble molecular dynamics (EEMD) simulation with double decoupling for estimation of binding energies of hevein, a plant lectin with its monosaccharide and disaccharide ligands GlcNAc and (GlcNAc)2, respectively. In addition to the binding energies, enthalpy and entropy components of the binding energy are also calculated. The estimated binding energies for the hevein-carbohydrate interactions are within the range of ±0.5 kcal of the previously reported experimental binding data. For comparison, binding energies were also estimated using thermodynamic integration, molecular dynamics end point calculations (MM/GBSA) and the expanded ensemble methodology is seen to be more accurate. To our knowledge, the method of EEMD simulations has not been previously reported for estimating biomolecular binding energies.

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References

    1. J Comput Chem. 2003 Nov 15;24(14):1748-57 - PubMed
    1. J Comput Chem. 2013 Jan 30;34(3):187-97 - PubMed
    1. Proteins. 2006 Nov 15;65(3):712-25 - PubMed
    1. J Comput Chem. 2009 Dec;30(16):2785-91 - PubMed
    1. Curr Opin Immunol. 2008 Feb;20(1):10-6 - PubMed

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