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Quantum mechanical parametrization of a conformationally dependent hydrophobic index
Author(s) -
Alkorta Ibon,
Villar Hugo O.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440209
Subject(s) - mndo , parametrization (atmospheric modeling) , dipole , chemistry , steric effects , computational chemistry , lone pair , charge (physics) , quantum , quantum chemistry , surface (topology) , work (physics) , solvent , moment (physics) , chemical physics , thermodynamics , molecule , organic chemistry , physics , quantum mechanics , mathematics , geometry , supramolecular chemistry , radiative transfer
An extension of our previous work on the development of a conformationally dependent hydrophobic index is presented. The parameter was computed in four alternative ways based on steric parameters, such as the total molecular surface area or the solvent accessible surface, and on quantum mechanically computed electronic properties, such as the molecular dipole moment, Mulliken charge densities, and a lone–pair index. The method was parametrized based on 110 rigid analogs and all properties required were calculated using the semiempirical methods PM 3, AM 1, and MNDO . Examples of the application of this method in calculating hydrophobic indices are presented.