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A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins: the structures of oxidised type I copper centres†
Abstract
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Supplementary files
- AMBER94 parameters FF (29K)
- LFMM parameters PAR (3K)
- Computational details PDF (89K)
- LFMM parameters for 1aac PDB (303K)
- Coordinates of cusme4 (DFT) XYZ (3K)
- LFMM parameters for 1bqk PDB (341K)
- Coordinates of cusme4 (LFMM) XYZ (2K)
- LFMM parameters for 1kdj PDB (294K)
- Coordinates of cusme4 (DFT) XYZ (2K)
- LFMM parameters for 1rcy PDB (411K)
- Coordinates of cusme4 (LFMM) XYZ (2K)
- LFMM parameters for 1paz PDB (346K)
- Coordinates of Type I model (DFT) XYZ (2K)
- LFMM parameters for Type I model PDB (4K)
Article information
- Article type
- Communication
- Submitted
- 23 Mar 2006
- Accepted
- 25 Apr 2006
- First published
- 16 May 2006
Chem. Commun., 2006, 2551-2553
Permissions
A test of ligand field molecular mechanics as an efficient alternative to QM/MM for modelling metalloproteins : the structures of oxidised type I copper centres
R. J. Deeth, Chem. Commun., 2006, 2551 DOI: 10.1039/B604290B
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