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Merged
comcon1 merged 3 commits into from
Apr 25, 2026
Merged

Add exp bi00687a021 2026 #392

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3d706b0
Add DPPC order parameters Gally
Apr 21, 2026
57309c9
Update README for DPPC order parameters Gally
Apr 21, 2026
f7713e2
Update experiments/OrderParameters/10.1021/bi00687a021/1/README.yaml
comcon1 Apr 25, 2026
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47 changes: 47 additions & 0 deletions experiments/OrderParameters/10.1021/bi00687a021/1/DPPC_OrderParameters.json
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Original file line number Diff line number Diff line change
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{
"M_G3N6C1_M M_G3N6C1H1_M": [
[0.0090, 0.02]
],
"M_G3N6C1_M M_G3N6C1H2_M": [
[0.0090, 0.02]
],
"M_G3N6C1_M M_G3N6C1H3_M": [
[0.0090, 0.02]
],
"M_G3N6C2_M M_G3N6C2H1_M": [
[0.0090, 0.02]
],
"M_G3N6C2_M M_G3N6C2H2_M": [
[0.0090, 0.02]
],
"M_G3N6C2_M M_G3N6C2H3_M": [
[0.0090, 0.02]
],
"M_G3N6C3_M M_G3N6C3H1_M": [
[0.0090, 0.02]
],
"M_G3N6C3_M M_G3N6C3H2_M": [
[0.0090, 0.02]
],
"M_G3N6C3_M M_G3N6C3H3_M": [
[0.0090, 0.02]
],
"M_G3C5_M M_G3C5H1_M": [
[-0.039, 0.02]
],
"M_G3C5_M M_G3C5H2_M": [
[-0.039, 0.02]
],
"M_G3C4_M M_G3C4H1_M": [
[0.046, 0.02]
],
"M_G3C4_M M_G3C4H2_M": [
[0.046, 0.02]
],
"M_G3_M M_G3H1_M": [
[0.228, 0.02]
],
"M_G3_M M_G3H2_M": [
[0.212, 0.008]
]
}
44 changes: 44 additions & 0 deletions experiments/OrderParameters/10.1021/bi00687a021/1/README.yaml
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ARTICLE_DOI: 10.1021/bi00687a021
DATE: 1975
TEMPERATURE: 322
MEMBRANE_COMPOSITION:
DPPC: 1
PH: UNKNOWN
REAGENT_SOURCES:
DPPC: Synthesized locally (dipalmitoyl-3-sn-phosphatidylcholine), specifically deuterated at the choline (alpha, beta, gamma) and glycerol (C-3) positions.
water: H2O and D2O
TOTAL_HYDRATION: 50
SAMPLE_PROTOCOL: >
DPPC bilayers were prepared by thoroughly mixing lipid (50 wt %) and water (50 wt %).
Approximately 200-500 mg of liquid crystalline phase was used for measuring powder type spectra.
Samples were sealed in ampoules and equilibrated above the phase transition temperature.

NMR:
T_RF_HEATING: UNKNOWN
INSTUMENT: Bruker-Spectrospin HX-90-FT and WH-270-FT
METHOD: 2H:SP
SIGN_MEASURED: NONE
DETAILS: >
The experiment studied the headgroup and glycerol backbone (g3) conformation.
Absolute values of order parameters (|S_CD| = 0.00784 x Δν) were given in the publication as a function of temperature. The numbers given here were calculated (by @markussmiettinen) by fitting
a line to the data points nearest to 322K and reading the value of the fit at 322K.

For g3 the deuterium magnetic resonance spectra reveal two quadrupole splittings with
separations of about 27 and 29 kHz" = 0.21168 and 0.22736 in terms of order parameters.The values below are extracted from Fig 6 of the publication, which showed the average
value of two couplings with a difference of about 2 kHz" = 0.016, hence the values below are the fitted value of 0.220136724393763 +/- 0.008. It is not specified in the publication
which hydrogen corresponds to which splitting value, so HA has been assigned the largest magnitude and HB the smallest.

Signs determined as described in http://arxiv.org/abs/1309.2131v2

# outdated fields
MOLAR_FRACTION:
DPPC: 1
ION_CONCENTRATIONS:
POT: 0
SOD: 0
CLA: 0
CAL: 0
TOTAL_LIPID_CONCENTRATION: 1.362
COUNTER_IONS:


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