Relationship between water permeation and flip-flop motion in a bilayer membrane

Takuya Inokuchi, Noriyoshi Arai

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The lipid bilayer membrane facilitates various biological reactions and is thus an essential structure that sustains all higher forms of life. The unique local environment of the lipid bilayer plays critical roles for the diffusion of biomolecules as well as water molecules in biological reactions. Although fluctuation of the cell membrane is expected to allow for the transport of some water molecules, the flip-flop of lipid molecules corresponds to lipid transport between membrane leaflets, and is considered to be an important process to regulate the lipid composition of biological membranes. However, the relationship between these flip-flop phenomena and surrounding water molecules remains poorly understood. We hypothesized that the flip-flop is caused by water molecules permeating through the cell membrane. To test this hypothesis, we used millisecond-order coarse-grained molecular simulations (dissipative particle dynamics) to investigate the distance between water molecules and lipid molecules depending on the position of the lipid molecule. The results clearly showed that water molecules affect the flip-flop motion in the early stage, but have minimal contribution to the subsequent behavior. Moreover, based on the results of dissipative particle dynamics simulation, we computed several first-passage-time (FPT) quantities to describe the detailed dynamics of water permeation. We modeled arrangements in the middle of the flip-flop process, which were compared with the arrangement without lipid molecules. Overall, our results indicate that lipid molecules located both in perpendicular and parallel arrangements largely affect water permeation. These findings provide new insight into the detailed relationship between water permeation and the flip-flop motion.

Original languageEnglish
Pages (from-to)28155-28161
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number44
DOIs
Publication statusPublished - 2018 Jan 1
Externally publishedYes

Fingerprint

flip-flops
Flip flop circuits
Permeation
lipids
membranes
Membranes
Molecules
Water
water
molecules
Lipids
Lipid bilayers
Cell membranes
permeating
Biological membranes
Biomolecules
Membrane Lipids
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Relationship between water permeation and flip-flop motion in a bilayer membrane. / Inokuchi, Takuya; Arai, Noriyoshi.

In: Physical Chemistry Chemical Physics, Vol. 20, No. 44, 01.01.2018, p. 28155-28161.

Research output: Contribution to journalArticle

@article{bb7daac5aa534669b2803571da7f5135,
title = "Relationship between water permeation and flip-flop motion in a bilayer membrane",
abstract = "The lipid bilayer membrane facilitates various biological reactions and is thus an essential structure that sustains all higher forms of life. The unique local environment of the lipid bilayer plays critical roles for the diffusion of biomolecules as well as water molecules in biological reactions. Although fluctuation of the cell membrane is expected to allow for the transport of some water molecules, the flip-flop of lipid molecules corresponds to lipid transport between membrane leaflets, and is considered to be an important process to regulate the lipid composition of biological membranes. However, the relationship between these flip-flop phenomena and surrounding water molecules remains poorly understood. We hypothesized that the flip-flop is caused by water molecules permeating through the cell membrane. To test this hypothesis, we used millisecond-order coarse-grained molecular simulations (dissipative particle dynamics) to investigate the distance between water molecules and lipid molecules depending on the position of the lipid molecule. The results clearly showed that water molecules affect the flip-flop motion in the early stage, but have minimal contribution to the subsequent behavior. Moreover, based on the results of dissipative particle dynamics simulation, we computed several first-passage-time (FPT) quantities to describe the detailed dynamics of water permeation. We modeled arrangements in the middle of the flip-flop process, which were compared with the arrangement without lipid molecules. Overall, our results indicate that lipid molecules located both in perpendicular and parallel arrangements largely affect water permeation. These findings provide new insight into the detailed relationship between water permeation and the flip-flop motion.",
author = "Takuya Inokuchi and Noriyoshi Arai",
year = "2018",
month = "1",
day = "1",
doi = "10.1039/c8cp04610g",
language = "English",
volume = "20",
pages = "28155--28161",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "44",

}

TY - JOUR

T1 - Relationship between water permeation and flip-flop motion in a bilayer membrane

AU - Inokuchi, Takuya

AU - Arai, Noriyoshi

PY - 2018/1/1

Y1 - 2018/1/1

N2 - The lipid bilayer membrane facilitates various biological reactions and is thus an essential structure that sustains all higher forms of life. The unique local environment of the lipid bilayer plays critical roles for the diffusion of biomolecules as well as water molecules in biological reactions. Although fluctuation of the cell membrane is expected to allow for the transport of some water molecules, the flip-flop of lipid molecules corresponds to lipid transport between membrane leaflets, and is considered to be an important process to regulate the lipid composition of biological membranes. However, the relationship between these flip-flop phenomena and surrounding water molecules remains poorly understood. We hypothesized that the flip-flop is caused by water molecules permeating through the cell membrane. To test this hypothesis, we used millisecond-order coarse-grained molecular simulations (dissipative particle dynamics) to investigate the distance between water molecules and lipid molecules depending on the position of the lipid molecule. The results clearly showed that water molecules affect the flip-flop motion in the early stage, but have minimal contribution to the subsequent behavior. Moreover, based on the results of dissipative particle dynamics simulation, we computed several first-passage-time (FPT) quantities to describe the detailed dynamics of water permeation. We modeled arrangements in the middle of the flip-flop process, which were compared with the arrangement without lipid molecules. Overall, our results indicate that lipid molecules located both in perpendicular and parallel arrangements largely affect water permeation. These findings provide new insight into the detailed relationship between water permeation and the flip-flop motion.

AB - The lipid bilayer membrane facilitates various biological reactions and is thus an essential structure that sustains all higher forms of life. The unique local environment of the lipid bilayer plays critical roles for the diffusion of biomolecules as well as water molecules in biological reactions. Although fluctuation of the cell membrane is expected to allow for the transport of some water molecules, the flip-flop of lipid molecules corresponds to lipid transport between membrane leaflets, and is considered to be an important process to regulate the lipid composition of biological membranes. However, the relationship between these flip-flop phenomena and surrounding water molecules remains poorly understood. We hypothesized that the flip-flop is caused by water molecules permeating through the cell membrane. To test this hypothesis, we used millisecond-order coarse-grained molecular simulations (dissipative particle dynamics) to investigate the distance between water molecules and lipid molecules depending on the position of the lipid molecule. The results clearly showed that water molecules affect the flip-flop motion in the early stage, but have minimal contribution to the subsequent behavior. Moreover, based on the results of dissipative particle dynamics simulation, we computed several first-passage-time (FPT) quantities to describe the detailed dynamics of water permeation. We modeled arrangements in the middle of the flip-flop process, which were compared with the arrangement without lipid molecules. Overall, our results indicate that lipid molecules located both in perpendicular and parallel arrangements largely affect water permeation. These findings provide new insight into the detailed relationship between water permeation and the flip-flop motion.

UR - http://www.scopus.com/inward/record.url?scp=85056548261&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85056548261&partnerID=8YFLogxK

U2 - 10.1039/c8cp04610g

DO - 10.1039/c8cp04610g

M3 - Article

C2 - 30387788

AN - SCOPUS:85056548261

VL - 20

SP - 28155

EP - 28161

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 44

ER -