Saccharides calculations

Rasmussen s efforts to adopt CFF to saccharides merit special attention (32). His latest version (34), which virtually eliminated the torsional term, awaits critical examination. Tvaroska and Bleha (183) performed partial relaxation MM calculations on dimethoxymethane... 

By far the most difficult interactions to model are the non-bonded, because of near-cancellation of strongly distance-dependent forces of opposite signs. Only proper handling of non-bonded interactions will give sensible results in the calculation of structures of molecules as flexible as saccharides. Yet very few observables of small molecules depend strongly on non-bonded interactions (the -C-C- torsion in n-butane is an exception), wherefore optimization on crystals is needed as argued above. 

The two main fields of application in the CFF group in Lyngby are saccharides and coordination compounds. Here we shall mention only the saccharide work. The first attempts to calculate saccharide equilibrium structures were made by use of two PEFs developed by trial-and-error, PEF300 (7-8 without and PEF400 (9-10) with charges. In spite of this, good results were obtained, both for structures of glucose and for the thermodynamic equilibrium between the anomers. 

Table 3. Calculated dihedral

Calculated as the ratio of the calibration sensitivities (or slope m) of the different cellodextrin standard curves to the glucose standard curve. Thus, a ratio of 1 is expected, theoretically, for a true reducing sugar assay, which has the same molar color yield for a series of saccharides. 

If a com syrup or maltodextrin is used to supply a DP4+ fraction, take care to include all saccharides in the standard composition calculation. 

Calculation Calculate the quantity, in milligrams, of Maltitol and other hydrogenated saccharides in the Assay Preparation by the following formula ... 

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