Abstract
Abstract Atomic charges are very useful variables in chemistry and biochemistry. However, there is no equation to give “exact” atomic charges. For evaluation of atomic charges, the criteria, (i) small dependency of basis sets, (ii) reproduction of electrostatic potential (ESP) determined by self-consistent field calculation, and (iii) small grid artifacts in charge fitting, have been often employed. Although ESP charge, which is one of the choices for atomic charges, satisfies the criteria (i) and (ii), it has been difficult to remove the grid artifacts. Recently, we proposed another ESP charge by including spatial electron density distribution. In this study, we computed the atomic charges about intramolecular transesterification in phosphorylated d-ribose and oxidation reaction of deoxytetranucleotide d(CGCG)2 with our method and showed that our method can satisfy the three criteria.
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