Force field parameters for carbohydrates
Stephan Reiling(Darmstadt University of Applied Sciences), Michael Schlenkrich(Darmstadt University of Applied Sciences), J�rgen Brickmann(Darmstadt University of Applied Sciences)
Journal of Computational Chemistry
March 1, 1996
Cited by 112
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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