[gmx-users] HEME-LIGAND

[Anton Feenstra]

Anthony Cruz wrote:

> Hi:
> I want to run a simulation of heme - ligand complex of hemoglobin. How I could 
> set up the Fe-ligan bond?? The parameters for some ligands ej CO, O2, CN.. 
> exist in gromacs??? How I could get it???

Check QM literature on porphyrin ring systems and/or X-ray crystals of 
e.g. myoglobin.


-- 
Groetjes,

Anton

* NOTE: New Affiliation, Phone & Fax numbers (below) *
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | IBIVU/Bioinformatics - Vrije Universiteit Amsterdam   |
|(   |   )| | | De Boelelaan 1083 - 1081A HV Amsterdam - Netherlands  |
| \_/ \_/ | | | Tel +31 20 59 87783 - Fax +31 20 59 87653 - Room P440 |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
|_____________|_______________________________________________________|