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Angular Forces Around Transition Metals in Biomolecules

A. E. Carlsson
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Abstract

Quantum-mechanical analysis based on an exact sum rule is used to extract an 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 is remarkably accurate, and that its angular dependence is optimal.

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A. E. Carlsson. 1998-04-30. Angular Forces Around Transition Metals in Biomolecules. https://doi.org/10.1103/physrevlett.81.477

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