Angular Forces Around Transition Metals in Biomolecules

Preprint

30 April 1998

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.physics/9804036

Abstract

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.

Keywords

BIOMOLECULES QUANTUM
MECHANICAL ANALYSIS
ANGULAR DEPENDENCE
TRANSITION METALS
ENERGY FUNCTION
ANGULAR FORCES
SEMICLASSICAL
EXTRACT

All Related Versions

Version 1, 1998-04-30, ArXiv
Published version: Physical Review Letters, 81 (2), 477.

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