Theoretical conformational analysis considering solvent effects |
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Authors: | Hans-J rg Hofmann,Gustav Peinel,Thilo Weller |
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Affiliation: | Hans-Jörg Hofmann,Gustav Peinel,Thilo Weller |
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Abstract: | The conformational structure of some biologically important compounds (formamide, 1-methyl-1,4-dihydronicotinamide, and chlorocholine) was examined using quantum-chemical methods. For each of the systems studied a theoretical model (supermolecule approximation, classical continuum model, or hydration shell model) was selected to estimate the influence of solvents on the conformational structure. |
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