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mm:parameters:lipids:phosphatidylethanolamines_pe
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Phosphatidylethanolamines (PE)
For each phospholipid, its name, 4-letter code, composition of aliphatic chains (sn1/sn2), and parameter files are presented. In addition, the values for volume per lipid (VL), area per lipid (AL), and bilayer thickness (DHH) in a bilayer setting are given, together with experimental data (when available). These parameters were obtained under the General Amber Force Field (GAFF) terminology and general parameters.
DLPE
1,2-dilauroyl-sn-glycero-3-phosphoethanolamine
 | Name | 1,2-dilauroyl-sn-glycero-3-phosphoethanolamine | ||
| 4-Letter code | DLPE | |||
| sn1-sn2 | 12:0/12:0 | |||
| parameters | frcmod prepc | [Coimbra, 2013] | ||
| Validation | ||||
| Value | MD ± σ / Å | Experimental / Å | Reference | |
| VL | 854 ± 2 | 907, 863 | Nagle, 2000 McIntosh, 1986 |
|
| AL | 40 ± 0.4 | 51.2, 41.0 | ||
| DHH | 40 ± 0.1 | 35.6, 33.0, 39.8 | ||
DMPE
1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine
 | Name | 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine | ||
| 4-Letter code | DMPE | |||
| sn1-sn2 | 14:0/14:0 | |||
| parameters | frcmod prepc | [Coimbra, 2013] | ||
| Validation | ||||
| Value | MD ± σ / Å | |||
| VL | 961 ± 2 | |||
| AL | 44 ± 0.7 | |||
| DHH | 42 ± 0.1 | |||
DPPE
1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine
 | Name | 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine | ||
| 4-Letter code | DPPE | |||
| sn1-sn2 | 16:0/16:0 | |||
| parameters | frcmod prepc | [Coimbra, 2013] | ||
| Validation | ||||
| Value | MD ± σ / Å | |||
| VL | 1066 ± 3 | |||
| AL | 44 ± 0.5 | |||
| DHH | 47 ± 0.3 | |||
DSPE
1,2-distearoyl-sn-glycero-3-phosphoethanolamine
 | Name | 1,2-distearoyl-sn-glycero-3-phosphoethanolamine | ||
| 4-Letter code | DSPE | |||
| sn1-sn2 | 18:0/18:0 | |||
| parameters | frcmod prepc | [Coimbra, 2013] | ||
| Validation | ||||
| Value | MD ± σ / Å | |||
| VL | 1162 ± 3 | |||
| AL | 43 ± 0.3 | |||
| DHH | 52 ± 0.2 | |||
POPE
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
 | Name | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine | ||
| 4-Letter code | POPE | |||
| sn1-sn2 | 16:0/18:1(Δ9) | |||
| parameters | frcmod prepc | [Coimbra, 2013] | ||
| Validation | ||||
| Value | MD ± σ / Å | Experimental / Å | Reference | |
| VL | 1149 ± 3 | 1185 | Rappolt, 2003 | |
| AL | 46 ± 0.6 | 61.0 | ||
| DHH | 48 ± 0.3 | 39.0 | ||
PLPE
1-palmitoyl-2-linoleoyl-sn-glycero-phosphoethanolamine
 | Name | 1-palmitoyl-2-linoleoyl-sn-glycero-phosphoethanolamine | |
| 4-Letter code | PLPE | ||
| sn1-sn2 | 16:0/18:2(Δ9,12) | ||
| parameters | frcmod prepc | [Coimbra, 2013] | |
| Validation | |||
| Value | MD ± σ / Å | ||
| VL | 1152 ± 2 | ||
| AL | 48 ± 0.5 | ||
| DHH | 46 ± 0.3 | ||
References
Coimbra, J.T.S.; Sousa, S.F.; Fernandes, P.A.; Rangel, M.; Ramos, M.J.. Biomembrane simulations of 12 lipid types using the general amber force field in a tensionless ensemble . J. Biomol. Struct. Dyn., 2013
mm/parameters/lipids/phosphatidylethanolamines_pe.txt · Last modified: 2013/10/03 19:00 by joaocoimbra
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