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====== Iron(III) - CCC[FE]C ======



|  **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.)) |


----



===== Structure chosen to parameterize =====


|  **TEST PROTEIN**  ||
|  //Protein//  |  Desulforedoxin  |
|  //PDB Code//  |  1DXG  |
|  //Crystallographic Resolution//  |  1.80 Å  |
|  //Organism//  |  Desulfovibrio gigas  |
|  [[http://www.sciencedirect.com/science/article/pii/S0022283685704652 | [Archer, 1995]]]  ||



===== Parameters Determined =====



==== Atom Types ====

|  **ATOM TYPE**  |  **NEW ATOM TYPE**  |  **MASS**  |  **STRUCTURE**  |
|  FE  |  FE  |  55.845  |  IMAGE  |
|  SG  |  SF  |  32.065  | ::: |
|  SG  |  SM  |  32.065  | ::: |


==== Bond Parameters ====

|  **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  |


==== Angle Parameters ====

|  **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  |


==== Van der Waals Parameters ====

|  **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  |



===== Downloads =====

|  //Parameter File//  |  {{PATH TO FRCMOD FILE| .frcmod}}  |
|  //Coordination Sphere Charges//  |  {{PATH TO CHARGE FILES| .off}}  |
|  //ENZYME’s PDB File (PDB_CODE.pdb)\ LEAPRC file//  |  {{PATH TO PDB AND LEAPRC FILES| .pdb, leaprc}}  |




===== References =====

A.T.P. Carvalho, A.F.S. Teixeira, MJ.Ramos. [[http://onlinelibrary.wiley.com/doi/10.1002/jcc.23287/abstract;jsessionid=415EECAA000727C4BCBA82544438C428.d03t02 | Parameters for Molecular Dynamics Simulations of Iron-Sulfur Proteins]]. //J. Comput. Chem.//, **2013**, 34, 1540-1548

D. A. Giammona, //Ph.D. Thesis//; University of California: Davis, **1984**
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