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Add DMPC order parameters from JACS 1997 #386

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comcon1 merged 6 commits into from
Apr 25, 2026
Merged

Add DMPC order parameters from JACS 1997 #386

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Add DMPC order parameters from JACS 1997
Apr 10, 2026
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Add DMPC order parameters from JACS 1997
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Add DMPC order parameters more details
Apr 15, 2026
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Add DMPC order parameters more details
Apr 19, 2026
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Update experiments/OrderParameters/10.1021/acs.jacs.ja962951b/1/READM…
annasandtorv Apr 21, 2026
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Update experiments/OrderParameters/10.1021/acs.jacs.ja962951b/1/READM…
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80 changes: 80 additions & 0 deletions experiments/OrderParameters/10.1021/acs.jacs.ja962951b/1/DMPC_OrderParameters.json
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Original file line number Diff line number Diff line change
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{
"M_G2C14_M M_G2C14H1_M": [
[-0.09, 0.02]
],
"M_G2C14_M M_G2C14H2_M": [
[-0.09, 0.02]
],
"M_G1C14_M M_G1C14H1_M": [
[-0.09, 0.02]
],
"M_G1C14_M M_G1C14H2_M": [
[-0.09, 0.02]
],
"M_G2C13_M M_G2C13H1_M": [
[-0.11, 0.02]
],
"M_G2C13_M M_G2C13H2_M": [
[-0.11, 0.02]
],
"M_G1C13_M M_G1C13H1_M": [
[-0.11, 0.02]
],
"M_G1C13_M M_G1C13H2_M": [
[-0.11, 0.02]
],
"M_G2C4_M M_G2C4H1_M": [
[-0.13, 0.02]
],
"M_G2C4_M M_G2C4H2_M": [
[-0.13, 0.02]
],
"M_G1C4_M M_G1C4H1_M": [
[-0.19, 0.02]
],
"M_G1C4_M M_G1C4H2_M": [
[-0.19, 0.02]
],
"M_G2C3_M M_G2C3H1_M": [
[-0.09, 0.02]
],
"M_G2C3_M M_G2C3H2_M": [
[-0.14, 0.02]
],
"M_G1C3_M M_G1C3H1_M": [
[-0.21, 0.02]
],
"M_G1C3_M M_G1C3H2_M": [
[-0.21, 0.02]
],
"M_G1_M M_G1H1_M": [
[0.00, 0.02]
],
"M_G1_M M_G1H2_M": [
[-0.15, 0.02]
],
"M_G2_M M_G2H1_M": [
[-0.20, 0.02]
],
"M_G2_M, M_G2H2_M": [
[-0.20, 0.02]
],
"M_G3_M, M_G3H1_M": [
[-0.23, 0.02]
],
"M_G3_M, M_G3H2_M": [
[-0.23, 0.02]
],
"M_G3C4_M, M_G3C4H1_M": [
[0.04, 0.02]
],
"M_G3C4_M, M_G3C4H2_M": [
[0.04, 0.02]
],
"M_G3C5_M, M_G3C5H1_M": [
[-0.03, 0.02]
],
"M_G3C5_M, M_G3C5H2_M": [
[-0.03, 0.02]
]
}
35 changes: 35 additions & 0 deletions experiments/OrderParameters/10.1021/acs.jacs.ja962951b/1/README.yaml
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ARTICLE_DOI: 10.1021/ja962951b
DATE: 1997
TEMPERATURE: 303
MEMBRANE_COMPOSITION:
DMPC: 1
SOLUTION_COMPOSITION:
# empty
PH: UNKNOWN
REAGENT_SOURCES:
DMPC: Avanti Polar Lipids (purchased in chloroform, solvent removed under N2 and vacuum)
water: D2O
TOTAL_HYDRATION: 50.0

NMR:
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T_RF_HEATING: UNKNOWN
INSTRUMENT: Custom designed spectrometer (397.9 MHz for 1H), 5 mm Doty high-speed spinning assembly
METHOD: PDLF:DROSS
SIGN_MEASURED: S-DROSS
DETAILS: >
At the C2 position, the sn-1 chain has a single value (degenerate), while the sn-2 chain exhibits two distinct values due to motional
inequivalence (forking). The identification of which value belonged to the sn-1 chain was determined using Seelig, A. and
Seelig, J. (Biochemistry 1974, 13, 4839). The stereospecific assignment of the two sn-2 values to specific hydrogens was
estimated based on experimental values for POPC at 300K (DOI: 10.1039/c2cp42738a).
# outdated fields
MOLAR_FRACTIONS:
DMPC: 1
ION_CONCENTRATIONS:
POT: 0
SOD: 0
CLA: 0
CAL: 0
TOTAL_LIPID_CONCENTRATION: 1.64
COUNTER_IONS:


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