8 Scopus citations


Quantum-mechanical analysis based on an exact sum rule is used to extract a semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical potentials. Comparison of predicted energies with a computer-generated database shows that the semiclassical energy function, including its angular dependence, is very accurate.

Original languageEnglish
Pages (from-to)477-480
Number of pages4
JournalPhysical Review Letters
Issue number2
StatePublished - Jul 13 1998


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