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Charge distributions of phosphorylcholine and its derivatives
Author(s) -
Schaumberger M.,
Köhler J.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130306
Subject(s) - phosphorylcholine , coulomb , mulliken population analysis , population , charge (physics) , wave function , computational chemistry , field (mathematics) , chemistry , statistical physics , physics , atomic physics , quantum mechanics , electron , mathematics , density functional theory , sociology , pure mathematics , biochemistry , demography
Hartree–Fock self‐consistent field calculations on the 3‐21G(*) level of approximation have been performed to phosphorylcholine and its derivatives in a geometry close to an X‐ray structure of an antibody/antigen complex. Wave functions have been analyzed using different methods for derivation of atomic charges used as Coulomb charges in empirical force fields for molecular dynamics simulations. Among the three applied methods—Mulliken population analysis, natural population analysis, and electrostatical fit—the natural population analysis seems to give best results for these molecules.