MCCE/Topology/PEH.tpl


 * peh.tpl file is created for PEH, di-stearoyl-3-sn-phosphatidylethanolamine - Yifan 06/27/2006
 * PEH appears in cytochrome c oxidase structure 1M56 and 1M57.

Conformer Type

 * PEHBK: neutral tail
 * PEH01: zwitterion form: +1 charge on amino group, -1 charge on carboxyl group
 * PEH-1: anionic state: 0 charge on amino group, -1 charge on carboxyl group

pKa/Em

 * pKa,sol = 9.8. Ref: Tsui et al. Biophys. J. 49, 459

Charge

 * Charge on the phosphate group is taken from GROMACS: http://davapc1.bioch.dundee.ac.uk/programs/prodrg/prodrg.html Ref: A. W. Schuettelkopf and D. M. F. van Aalten (2004) PRODRG - a tool for high-throughput crystallography of protein-ligand complexes. Acta Crystallogr. D60, 1355--1363. Ref. Need to add GROMACS ref too.
 * Charge on the phosphate group is the same for PEH01 and PEH-1
 * terminal amino group uses PARSE charge of LYS01 for PEH-1 and LYS+1 for PEH01