Angular Forces Around Transition Metals in Biomolecules

Details Angular Forces Around Transition Metals in Biomolecules Angular Forces Around Transition Metals in Biomolecules

1998-04-30

arxiv.org/abs/physics/9804036v1

Physics

Biological Physics

Tex file plus 4 postscript figures

Scientific paper

10.1103/PhysRevLett.81.477

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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