FORCE-FIELD PARAMETERS FOR CARBOHYDRATES

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 a b initio calculations [MP2/6-311 + G(2d, 2p)//6-31G*] of fragment mol ecules. A good agreement of the modified force field and ab initio dat a is achieved, which is demonstrated with a variety of molecules. (C) 1996 by John Wiley & Sons, Inc.