Predicting the packing parameter for lipids in monolayers with the use of molecular dynamics
Copyright © 2021 Elsevier B.V. All rights reserved..
Lipid molecules form the backbone of biological membranes. Due to their amphiphilic structure, they can self-organize in a plethora of different structures when in contact with water. The type of self-assembled structure and its curvature depend on so-called shape factor or critical packing parameter, CPP, that can be derived knowing the molecular volume of a lipid (V), optimal surface area (a0) and critical chain length (lc) (see Intermolecular and Surface Forces by Jacob N. Israelachvili, Third Edition, 2011). The value of CPP allows not only to predict the type of self-assembled structure but also is a key factor for molecular interactions, which play a great role both in physiological and pathological conditions. The greatest difficulties arise when calculating the a0 parameter, and although for some typical membrane lipids these values have been determined, there are a number of derivatives for which this parameter, and thus CPP, are unknown. The value of CPP allows not only to predict the type of self-assembled structure but also is a key factor for molecular interactions, which play a great role both in physiological and pathological conditions. So far, the determination of the packing parameter required the use of theoretical models with assumptions deviating from the physical conditions. Here we report a method based on molecular dynamics, which was applied to simulate lipid membranes consisting of cholesterol, oxysterols, sphingolipids, phosphatidylcholines, and phosphatidylethanolamines. For lipid molecules for which CPPs have already been determined, high compliance has been demonstrated. This proves that the method presented herein can be successfully used to determine packing parameters for other membrane lipids and amphiphilic molecules.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2022 |
|---|---|
| Erschienen: |
2022 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:211 |
|---|---|
| Enthalten in: |
Colloids and surfaces. B, Biointerfaces - 211(2022) vom: 20. März, Seite 112298 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Kobierski, Jan [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
Biomembranes |
|---|
| Anmerkungen: |
Date Completed 21.02.2022 Date Revised 21.02.2022 published: Print-Electronic Citation Status MEDLINE |
|---|
| doi: |
10.1016/j.colsurfb.2021.112298 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM334904145 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM334904145 | ||
| 003 | DE-627 | ||
| 005 | 20231225224709.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231225s2022 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1016/j.colsurfb.2021.112298 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1116.xml |
| 035 | |a (DE-627)NLM334904145 | ||
| 035 | |a (NLM)34954518 | ||
| 035 | |a (PII)S0927-7765(21)00744-X | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Kobierski, Jan |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Predicting the packing parameter for lipids in monolayers with the use of molecular dynamics |
| 264 | 1 | |c 2022 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Completed 21.02.2022 | ||
| 500 | |a Date Revised 21.02.2022 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright © 2021 Elsevier B.V. All rights reserved. | ||
| 520 | |a Lipid molecules form the backbone of biological membranes. Due to their amphiphilic structure, they can self-organize in a plethora of different structures when in contact with water. The type of self-assembled structure and its curvature depend on so-called shape factor or critical packing parameter, CPP, that can be derived knowing the molecular volume of a lipid (V), optimal surface area (a0) and critical chain length (lc) (see Intermolecular and Surface Forces by Jacob N. Israelachvili, Third Edition, 2011). The value of CPP allows not only to predict the type of self-assembled structure but also is a key factor for molecular interactions, which play a great role both in physiological and pathological conditions. The greatest difficulties arise when calculating the a0 parameter, and although for some typical membrane lipids these values have been determined, there are a number of derivatives for which this parameter, and thus CPP, are unknown. The value of CPP allows not only to predict the type of self-assembled structure but also is a key factor for molecular interactions, which play a great role both in physiological and pathological conditions. So far, the determination of the packing parameter required the use of theoretical models with assumptions deviating from the physical conditions. Here we report a method based on molecular dynamics, which was applied to simulate lipid membranes consisting of cholesterol, oxysterols, sphingolipids, phosphatidylcholines, and phosphatidylethanolamines. For lipid molecules for which CPPs have already been determined, high compliance has been demonstrated. This proves that the method presented herein can be successfully used to determine packing parameters for other membrane lipids and amphiphilic molecules | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Biomembranes | |
| 650 | 4 | |a Critical packing parameter | |
| 650 | 4 | |a Lipid self-assembly | |
| 650 | 7 | |a Lipid Bilayers |2 NLM | |
| 650 | 7 | |a Membrane Lipids |2 NLM | |
| 650 | 7 | |a Phosphatidylcholines |2 NLM | |
| 650 | 7 | |a Phosphatidylethanolamines |2 NLM | |
| 700 | 1 | |a Wnętrzak, Anita |e verfasserin |4 aut | |
| 700 | 1 | |a Chachaj-Brekiesz, Anna |e verfasserin |4 aut | |
| 700 | 1 | |a Dynarowicz-Latka, Patrycja |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Colloids and surfaces. B, Biointerfaces |d 1994 |g 211(2022) vom: 20. März, Seite 112298 |w (DE-627)NLM09266623X |x 1873-4367 |7 nnns |
| 773 | 1 | 8 | |g volume:211 |g year:2022 |g day:20 |g month:03 |g pages:112298 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1016/j.colsurfb.2021.112298 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 211 |j 2022 |b 20 |c 03 |h 112298 | ||