Distance H-bond potentials

Since the beginning of the 1980s, two different approaches to quantify the H-bond contribution to properties at the 2D and 3D levels developed independently. The carefully parameterized methodology of HYBOT allows one to take into account the influence of substituents on H-bond acceptor and donor strengths. Modern procedures based on X-ray data of ligand-macro molecular complexes consider the 

The GRID energy is usually computed pairwise between the probe at its grid point and each extended atom of the target, one by one. First versions of the programme used only three energy components for each pairwise energy ( )  

The 8-6 function was adopted, and found to give the most satisfactory results and the closest agreement with experimental observation [42]. This was given by following equations  

In 1987 Raevsky proposed to describe 3D structure by means of the spectra of interatomic interactions [24]. In this approach each pair of atoms in a molecule 

An attempt to consider the influence of substituents on H-bond potentials was described later in [47]. Here the molecular H-bonding potential (MHBP) is calculated as follows  

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