ANGULAR FORCES AROUND TRANSITION METALS IN BIOMOLECULES

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. {copyright} {ital 1998} {ital The American Physical Society}