Angular Forces Around Transition Metals in Biomolecules
- 13 July 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 81 (2), 477-480
- https://doi.org/10.1103/physrevlett.81.477
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.Keywords
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