Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2000-04-05
Physics
Condensed Matter
Soft Condensed Matter
Latex source, 9 postscript figures
Scientific paper
10.1016/S0006-3495(01)75675-5
A method for generating angular forces around $\sigma$-bonded transition metal ions is generalized to treat $\pi$-bonded configurations. The theoretical approach is based on an analysis of a ligand-field Hamiltonian based on the moments of the electron state distribution. The functional forms that are obtained involve a modification of the usual expression of the binding energy as a sum of ligand-ligand interactions, which however requires very little increased in CPU time. The angular interactions have simple forms involving sin and cos functions, whose relative weights depend on whether the ligands are $\sigma$- or $\pi$-bonded. They describe the ligand-field stabilization energy to an accuracy of about 10%. The resulting force field is used to model the structure of small clusters, including fragments of the copper blue protein structure. Large deviations from the typical square copper coordination are found when $\pi$-bonded ligands are present.
Carlsson Anders E.
Zapata S.
No associations
LandOfFree
The Functional Form of Angular Forces around Transition Metal Ions in Biomolecules does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with The Functional Form of Angular Forces around Transition Metal Ions in Biomolecules, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The Functional Form of Angular Forces around Transition Metal Ions in Biomolecules will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-236337