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• W2005844186 abstract "An atomic parametrization for the determination of a hydrophobicity index that depends on the molecular conformation is presented. The hydrophobicity parameter was calculated in four alternative ways based on charge densities and atomic contributions to the total molecular surface area and depending on the approach, the molecular dipole moment. The geometries required for the computations were calculated using quantum mechanical semiempirical methods as well as molecular mechanics. The charges were computed using semiempirical methods as well as the Gasteiger method." @default.
• W2005844186 created "2016-06-24" @default.
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• W2005844186 date "1991-07-01" @default.
• W2005844186 modified "2023-10-17" @default.
• W2005844186 title "Atom based parametrization for a conformationally dependent hydrophobic index" @default.
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• W2005844186 doi "https://doi.org/10.1002/jcc.540120605" @default.
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