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Modeling of carbohydrates

Thus, in contrast to preceding MM approaches explicit treatment of electronic polarisability is integral to a semi-empirical QM approach and promises excellent prospects for quantitative theoretical modelling of carbohydrates across a range of condensed phase environments. The results of the PM3CARB-1 model do however indicate in line with classical force field approaches [65, 73] that perhaps greater... [Pg.115]

We thank Dr Mahesh Sundararajan for helpful discussion regarding the modelling of iron containing proteins and Dr Richard Bryce for discussion regarding the modelling of carbohydrates in solution. We also thank Dr James J. P. Stewart for helpful discussion regarding the gradient-based optimisation of semi-empirical parameters. [Pg.133]

A. D. French and J. W. Brady (Eds.), Computer Modelling of Carbohydrate Molecules, ACS Symposium Series No. 430. American Chemical Society, Washington, D.C., 1990. [Pg.349]

In Computer Modeling of Carbohydrate Moleeules Freneh, A., el al. ACS Symposium Series American Chemical Society Washington, DC, 1990. [Pg.1]

See other pages where Modeling of carbohydrates is mentioned: [Pg.244]    [Pg.525]    [Pg.378]    [Pg.113]    [Pg.182]    [Pg.1]    [Pg.4]    [Pg.6]    [Pg.8]    [Pg.10]    [Pg.18]    [Pg.20]    [Pg.30]    [Pg.32]    [Pg.34]   
See also in sourсe #XX -- [ Pg.31 , Pg.32 , Pg.33 , Pg.34 , Pg.35 , Pg.36 , Pg.37 , Pg.38 , Pg.39 , Pg.237 ]



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