Angular Forces around Transition Metals in Biomolecules
نویسنده
چکیده
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 computergenerated database shows that the semiclassical energy function is remarkably accurate, and that its angular dependence is optimal. PACS Numbers: 87.15.By, 43.20.6j, 87.15.Kg, 71.24.+q Typeset using REVTEX
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The functional form of angular forces around transition metal ions in biomolecules.
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