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First Principles Simulations of Glucose in Aqueous Solution

Published online by Cambridge University Press:  15 February 2011

C. Molteni  and
M. Parrinello
C. Molteni
Affiliation:
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany)
M. Parrinello
Affiliation:
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany)
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Abstract

We present an application of first principles molecular dynamics simulations, based on the Car-Parrinello method, to the study of the properties of glucose in aqueous solution. By treating both solute and solvent quantum-mechanically, we provide a reliable description of the hydrogen bonds, which determine the water structure around the glucose. These results show the power of our technique in describing biologically relevant problems, where an accurate microscopic description is essential.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 489: Symposium K – Materials Science of the Cell , 1997 , 67
Copyright
Copyright © Materials Research Society 1998

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