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Published: Kem. Ind. 52 (5) (2003) 201–210
Paper reference number: KUI-23/2002
Paper type: Review

Molecular-Mechanics Modelling of Hydrogen Bond

N. Raos and L. Žuža


Molecular-mechanics modelling can be considered useful in the study of hydrogen bonding, although it does not provide a tool for the calculation of electron effects. Looking at the hydrogen bond from the viewpoint of molecular mechanics, it could be comprehended either as a weak covalent bond or as a strong non-bonding interaction. Upon these propositions are based the first two main kinds of molecular- mechanics models. The third kind of models is based on specific potentials for simulation of hydrogen bonding. In models, which regard hydrogen bond as a strong non-bonding interaction, Lennard-Jones function is most frequently used. In this kind of models hydrogen bond is assumed to be a consequence of non-bonding interactions between constituting atoms (D, H, A). Hydrogen bond models based on the concept of a weak covalent bond are usually based on the Morse function. These models appear to be less successful than the non-bonding models. However, providing additional (directional) functions, these models also yield satisfactory results. The most complex models are based on "special functions" composed of the elementary functions already mentioned, but combined in a more complex way. Beside the short presentation of major models for hydrogen bonding in use in molecular mechanics and molecular dynamics, the paper gives also the short review of their applications and limitations.

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conformational analysis, Morse potential, Lennard-Jones potential, molecular complexes