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Force field parameters for carbohydrates
Author(s) -
Reiling Stephan,
Schlenkrich Michael,
Brickmann Jürgen
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199603)17:4<450::aid-jcc6>3.0.co;2-t
Subject(s) - force field (fiction) , ab initio , field (mathematics) , molecule , computational chemistry , ab initio quantum chemistry methods , chemistry , physics , mathematics , quantum mechanics , organic chemistry , pure mathematics
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 (2 d , 2 p )/ /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.