Key points are not available for this paper at this time.
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.
Reiling et al. (1996) studied this question.