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Simulation of Carbohydrates, from Molecular Docking to Dynamics in Water

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Book cover Biomolecular Simulations

Part of the book series: Methods in Molecular Biology ((MIMB,volume 924))

Abstract

Modeling of carbohydrates is particularly challenging because of the variety of structures resulting for the high number of monosaccharides and possible linkages and also because of their intrinsic flexibility. The development of carbohydrate parameters for molecular modeling is still an active field. Nowadays, main carbohydrates force fields are GLYCAM06, CHARMM36, and GROMOS 45A4. GLYCAM06 includes the largest choice of compounds and is compatible with the AMBER force fields and associated. Furthermore, AMBER includes tools for the implementation of new parameters.

When looking at protein–carbohydrate interaction, the choice of the starting structure is of importance. Such complex can be sometimes obtained from the Protein Data Bank—although the stereochemistry of sugars may require some corrections. When no experimental data is available, molecular docking simulation is generally used to the obtain protein–carbohydrate complex coordinates. As molecular docking parameters are not specifically dedicated to carbohydrates, inaccuracies should be expected, especially for the docking of polysaccharides. This issue can be addressed at least partially by combining molecular docking with molecular dynamics simulation in water.

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Abbreviations

CSD:

Cambridge structural database

MD:

Molecular dynamics

PDB:

Protein data bank

RESP:

Restricted electrostatic potential

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Authors and Affiliations

  1. Centre de Recherches sur les Macromolécules Végétales (CERMAV-CNRS), Grenoble cedex 9, France

    Nicolas Sapay, Alessandra Nurisso & Anne Imberty

Authors
  1. Nicolas Sapay
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  2. Alessandra Nurisso
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  3. Anne Imberty
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Corresponding author

Correspondence to Anne Imberty .

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Editors and Affiliations

  1. DSIMB, UMR-S 665, INSERM, rue Alexandre Cabanel 6, Paris, 75015, France

    Luca Monticelli

  2. , Department of Applied Physics, Aalto University, Otakaari, AALTO, FI-00076, Finland

    Emppu Salonen

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Sapay, N., Nurisso, A., Imberty, A. (2013). Simulation of Carbohydrates, from Molecular Docking to Dynamics in Water. In: Monticelli, L., Salonen, E. (eds) Biomolecular Simulations. Methods in Molecular Biology, vol 924. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-017-5_18

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  • DOI: https://doi.org/10.1007/978-1-62703-017-5_18

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  • Publisher Name: Humana Press, Totowa, NJ

  • Print ISBN: 978-1-62703-016-8

  • Online ISBN: 978-1-62703-017-5

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