mm:parameters:iron:ccc_fe_c
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mm:parameters:iron:ccc_fe_c [2013/08/05 11:17] ruineves created |
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| - | ====== Iron(III) - CCC[FE]C ====== | ||
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| - | | **Coordination Sphere** | **Oxidation State:** Fe(III) \\ **Spin Multiplicity:** 1 | | ||
| - | | PATH TO IMAGE1 | PATH TO IMAGE2 ((The schemes represent geometrical dispositions for crystal lattices. These should be roughly similar to the corresponding distorted geometries in enzymatic coordination spheres.)) | | ||
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| - | ---- | ||
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| - | ===== Structure chosen to parameterize ===== | ||
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| - | | **TEST PROTEIN** || | ||
| - | | //Protein// | PROTEIN NAME | | ||
| - | | //PDB Code// | PDB CODE | | ||
| - | | //Crystallographic Resolution// | RESOLUTION | | ||
| - | | //Organism// | ORGANISM | | ||
| - | | [[LINK OF THE PAPER OF THE STRUCTURE | [1ST AUTHOR, PUBL YEAR]]] || | ||
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| - | ===== Parameters Determined ===== | ||
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| - | ==== Atom Types ==== | ||
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| - | | **ATOM TYPE** | **NEW ATOM TYPE** | **MASS** | **STRUCTURE** | | ||
| - | | FE | FE | 55.845 | IMAGE | | ||
| - | | OW | FE | 55.845 | ::: | | ||
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| - | ==== Bond Parameters ==== | ||
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| - | | **BOND** | **K<sub>l</sub>** / **kcal mol<sup>-1</sup>** | **l / angstrom** | **REFERENCE** | | ||
| - | | FE-SF | 84.30 | 2.3100 | [[#references | [Carvalho, 2013]]] | | ||
| - | | FE-SM | 74.1 | 2.3 | ::: | | ||
| - | | CT-SF | 237.00 | 1.8100 | | ||
| - | | SM-CT | 227.00 | 1.8100 | | ||
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| - | ==== Angle Parameters ==== | ||
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| - | | **Angle** | **K<sub>theta</sub>** / **kcal mol<sup>-1</sup>** | **theta / angstrom** | **REFERENCE** | | ||
| - | | SF-FE-SM | 58.4 | 110.0 | [[#references | [Carvalho, 2013]]] | | ||
| - | | FE-SF-CT | 68.5 | 102.0 | ::: | | ||
| - | | FE-SM-CT | 57.3 | 107.0 | ::: | | ||
| - | | SM-FE-SM | 58.4 | 110.0 | ::: | | ||
| - | | SF-FE-SF | 33.2 | 110.0 | ::: | | ||
| - | | SF-CT-H1 | 50.00 | 109.5000 | | ||
| - | | SF-FE-SF | 33.15 | 109.8650 | ::: | | ||
| - | | CT-CT-SF | 50.00 | 108.6000 | | ||
| - | | SM-CT-H1 | 50.00 | 109.5000 | | ||
| - | | CT-SM-CT | 62.00 | 98.9000 | | ||
| - | | CT-CT-SM | 50.00 | 114.7000 | | ||
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| - | ==== Van der Waals Parameters ==== | ||
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| - | | **ATOM TYPE** | **R<sub>i</sub> / angstrom** | **epsilon<sub>i</sub> / kcal mol<sup>-1</sup>** | **REFERENCE** | | ||
| - | | FE | 2.6500 | 0.0450 | [[#references | [Giammona, 1984]]] | | ||
| - | | SF | 2.0000 | 0.2500 | | ||
| - | | SM | 2.0000 | 0.2500 | | ||
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| - | ===== Validation of Parameters from MD Simulations ===== | ||
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| - | ==== Bond Parameters ==== | ||
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| - | | **BOND** | **l<sub>0 crystal</sub>** | **l<sub>0 opt</sub>** | **<l><sub>MD</sub> ± sigma(l)** | **<l><sub>MD</sub> ± 2sigma(l)** | | ||
mm/parameters/iron/ccc_fe_c.1375697861.txt.gz · Last modified: 2013/08/05 11:17 by ruineves
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