From 4e6b5d28cf32c01132efb7bb00623f704ba66a83 Mon Sep 17 00:00:00 2001 From: comcon1 Date: Tue, 23 Jun 2026 00:09:37 +0200 Subject: [PATCH 1/3] Fix acidential POPC->PAPC replacement back to POPC. --- .../OrderParameters/10.1039/c2cp42738a/1/README.yaml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/experiments/OrderParameters/10.1039/c2cp42738a/1/README.yaml b/experiments/OrderParameters/10.1039/c2cp42738a/1/README.yaml index bb058f0e0..3273ef64d 100644 --- a/experiments/OrderParameters/10.1039/c2cp42738a/1/README.yaml +++ b/experiments/OrderParameters/10.1039/c2cp42738a/1/README.yaml @@ -1,7 +1,7 @@ ARTICLE_DOI: 10.1039/c2cp42738a TEMPERATURE: 298 MEMBRANE_COMPOSITION: - PAPC: 1.0 + POPC: 1.0 SOLUTION_COMPOSITION: ADDITIONAL_MOLECULES: TRIS: "20 mM" @@ -9,7 +9,7 @@ TOTAL_HYDRATION: 50 PH: 7.5 PH_METHOD: buffer REAGENT_SOURCES: | - Phosphatidylcholine lipids with arachidonoyl chains were synthesized and selectively deuterated. + Phosphatidylcholine lipids with oleoyl chains were synthesized and selectively deuterated. SAMPLE_PROTOCOL: | Lipids were hydrated in buffer containing 20 mM Tris (pH 7.5) to approximately 50 wt% hydration, forming bilayer dispersions. @@ -19,7 +19,7 @@ TOTAL_HYDRATION: UNKNOWN PH: UNKNOWN PH_METHOD: UNKNOWN REAGENT_SOURCES: - POPC: Avanti Polar Lipids, Birmingham, AL, USA + PAPC: Avanti Polar Lipids, Birmingham, AL, USA H2O: UNKNOWN SAMPLE_PROTOCOL: | Lipid samples were prepared by dissolving in organic solvent followed by From 61121a00efb404e5ed27b17f64a7b3f9a2ec7eb8 Mon Sep 17 00:00:00 2001 From: comcon1 Date: Sat, 27 Jun 2026 00:51:29 +0200 Subject: [PATCH 2/3] fix(SD5PC): mixed sn1/sn2 data was purified acrd to Fig.13 --- .../ja029029o/2/SD5PC_OrderParameters.json | 35 +------------------ 1 file changed, 1 insertion(+), 34 deletions(-) diff --git a/experiments/OrderParameters/10.1021/ja029029o/2/SD5PC_OrderParameters.json b/experiments/OrderParameters/10.1021/ja029029o/2/SD5PC_OrderParameters.json index ad219201b..665d00aef 100644 --- a/experiments/OrderParameters/10.1021/ja029029o/2/SD5PC_OrderParameters.json +++ b/experiments/OrderParameters/10.1021/ja029029o/2/SD5PC_OrderParameters.json @@ -1,6 +1,6 @@ { "M_G2C3_M M_G2C3H1_M": [ - [-0.115, 0.023] + [-0.084, 0.0168] ], "M_G2C3_M M_G2C3H2_M": [ [-0.084, 0.0168] @@ -14,15 +14,9 @@ "M_G2C5_M M_G2C5H1_M": [ [-0.057, 0.0114] ], - "M_G2C5_M M_G2C5H2_M": [ - [-0.215, 0.02] - ], "M_G2C6_M M_G2C6H1_M": [ [-0.03, 0.0061] ], - "M_G2C6_M M_G2C6H2_M": [ - [-0.211, 0.02] - ], "M_G2C7_M M_G2C7H1_M": [ [-0.013, 0.0026] ], @@ -32,15 +26,9 @@ "M_G2C8_M M_G2C8H1_M": [ [-0.039, 0.0078] ], - "M_G2C8_M M_G2C8H2_M": [ - [-0.202, 0.02] - ], "M_G2C9_M M_G2C9H1_M": [ [-0.016, 0.0032] ], - "M_G2C9_M M_G2C9H2_M": [ - [-0.194, 0.02] - ], "M_G2C10_M M_G2C10H1_M": [ [-0.013, 0.0027] ], @@ -50,15 +38,9 @@ "M_G2C11_M M_G2C11H1_M": [ [-0.037, 0.0075] ], - "M_G2C11_M M_G2C11H2_M": [ - [-0.176, 0.02] - ], "M_G2C12_M M_G2C12H1_M": [ [-0.037, 0.0075] ], - "M_G2C12_M M_G2C12H2_M": [ - [-0.155, 0.02] - ], "M_G2C13_M M_G2C13H1_M": [ [-0.013, 0.0027] ], @@ -68,15 +50,9 @@ "M_G2C14_M M_G2C14H1_M": [ [-0.032, 0.0063] ], - "M_G2C14_M M_G2C14H2_M": [ - [-0.122, 0.02] - ], "M_G2C15_M M_G2C15H1_M": [ [-0.006, 0.0012] ], - "M_G2C15_M M_G2C15H2_M": [ - [-0.109, 0.02] - ], "M_G2C16_M M_G2C16H1_M": [ [-0.013, 0.0027] ], @@ -86,24 +62,15 @@ "M_G2C17_M M_G2C17H1_M": [ [-0.01, 0.0021] ], - "M_G2C17_M M_G2C17H2_M": [ - [-0.077, 0.02] - ], "M_G2C18_M M_G2C18H1_M": [ [-0.006, 0.0013] ], - "M_G2C18_M M_G2C18H2_M": [ - [-0.058, 0.02] - ], "M_G2C19_M M_G2C19H1_M": [ [-0.028, 0.0056] ], "M_G2C19_M M_G2C19H2_M": [ [-0.028, 0.0056] ], - "M_G2C19_M M_G2C19H3_M": [ - [-0.017, 0.02] - ], "M_G2C20_M M_G2C20H1_M": [ [-0.041, 0.0083] ], From 20567085dfdb50aa47903b3c1d8581ba3e0bd57c Mon Sep 17 00:00:00 2001 From: comcon1 Date: Sun, 12 Jul 2026 23:26:10 +0200 Subject: [PATCH 3/3] Add all 3 protons of CH3 group to SDPC OP experiment. --- .../10.1021/ja029029o/1/SDPC_OrderParameters.json | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/experiments/OrderParameters/10.1021/ja029029o/1/SDPC_OrderParameters.json b/experiments/OrderParameters/10.1021/ja029029o/1/SDPC_OrderParameters.json index 9f405280a..0adb347bd 100644 --- a/experiments/OrderParameters/10.1021/ja029029o/1/SDPC_OrderParameters.json +++ b/experiments/OrderParameters/10.1021/ja029029o/1/SDPC_OrderParameters.json @@ -190,5 +190,11 @@ ], "M_G2C23_M M_G2C23H1_M": [ [-0.008, 0.0017] + ], + "M_G2C23_M M_G2C23H2_M": [ + [-0.008, 0.0017] + ], + "M_G2C23_M M_G2C23H3_M": [ + [-0.008, 0.0017] ] -} \ No newline at end of file +}