Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular Modeling.


This article presents a new force field whose parameterization was based on experimental crystal data and quantum chemically obtained vacuum structures of a series of copper(II) complexes with aliphatic α-amino acids and their N-alkyl derivatives, along with the SPC/E water model. The ability of the new force field to reproduce and predict the structural… (More)
DOI: 10.1021/ct9000203


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