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