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Force field models, empirical hydrogen bonding

The various types of successful approaches can be classified into two groups empirical model calculations based on molecular force fields and quantum mechanical approximations. In the first class of methods experimental data are used to evaluate the parameters which appear in the model. The shape of the potential surfaces in turn is described by expressions which were found to be appropriate by semiclassicala> or quantum mechanical methods. Most calculations of this type are based upon the electrostatic model. Another more general approach, the "consistent force field method, was recently applied to the forces in hydrogen-bonded crystals 48> 49>. [Pg.14]

In molecular mechanics force fields for biological molecules, hydrogen bonds are generally modeled using an empirical 10,12-fimction (Eq. 15.8). [Pg.166]


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Bonded models

Empirical force field

Empirical modeling

Empirical models

Field modeling

Force field models, empirical

Hydrogen bond model

Hydrogen bonding model

Hydrogen bonds empirical force fields

Hydrogen force fields

Hydrogen model

Hydrogen-bonding forces

Hydrogenic model

Models, bonding

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