Force field parameters for carbohydrates

Authors

  • Stephan Reiling,

    Corresponding author
    1. Institut für Physikalische Chemie, Technische Hochschule Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
    • Institut für Physikalische Chemie, Technische Hochschule Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
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  • Michael Schlenkrich,

    1. Institut für Physikalische Chemie, Technische Hochschule Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
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  • Jürgen Brickmann

    1. Institut für Physikalische Chemie, Technische Hochschule Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany
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Abstract

A new set of force field parameters for carbohydrates is reported. The parameter set is based on the CHARMM22 force field of Karplus and co-workers. The parameterization is based on newly performed high-level ab initio calculations [MP2/6-311 + G (2d, 2p)/ /6-31G**] of fragment molecules. A good agreement of the modified force field and ab initio data is achieved, which is demonstrated with a variety of molecules. © 1996 by John Wiley & Sons, Inc.

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