Abstract
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 language | English |
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Pages (from-to) | 477-480 |
Number of pages | 4 |
Journal | Physical Review Letters |
Volume | 81 |
Issue number | 2 |
DOIs | |
State | Published - Jul 13 1998 |