Standard

Determination of the Boundary Surface Between the Lipid Bilayer and Water. / Voloshin, V. P.; Kim, A. V.; Shelepova, E. A. et al.

In: Journal of Structural Chemistry, Vol. 59, No. 1, 01.01.2018, p. 96-105.

Research output: Contribution to journal › Article › peer-review

Harvard

Voloshin, VP, Kim, AV, Shelepova, EA & Medvedev, NN 2018, 'Determination of the Boundary Surface Between the Lipid Bilayer and Water', Journal of Structural Chemistry, vol. 59, no. 1, pp. 96-105. https://doi.org/10.1134/S0022476618010146

APA

Voloshin, V. P., Kim, A. V., Shelepova, E. A., & Medvedev, N. N. (2018). Determination of the Boundary Surface Between the Lipid Bilayer and Water. Journal of Structural Chemistry, 59(1), 96-105. https://doi.org/10.1134/S0022476618010146

Vancouver

Voloshin VP, Kim AV, Shelepova EA, Medvedev NN. Determination of the Boundary Surface Between the Lipid Bilayer and Water. Journal of Structural Chemistry. 2018 Jan 1;59(1):96-105. doi: 10.1134/S0022476618010146

Author

Voloshin, V. P. ; Kim, A. V. ; Shelepova, E. A. et al. / Determination of the Boundary Surface Between the Lipid Bilayer and Water. In: Journal of Structural Chemistry. 2018 ; Vol. 59, No. 1. pp. 96-105.

BibTeX

@article{3900e641e6934e30a575b7643c7f7837,
title = "Determination of the Boundary Surface Between the Lipid Bilayer and Water",
abstract = "Profiles of various membrane characteristics are traditionally calculated from the middle plane of the membrane towards the surface. In this approach, atomic positions near the membrane surface are determined inaccurately because, strictly speaking, the membrane is nonplanar and can have unevennesses or a variable thickness. However, the profile can also be calculated from the membrane surface. We propose to use the Voronoi boundary surface (a set of adjacent faces of Voronoi regions of membrane atoms and surrounding water) as this surface. It naturally divides the space between the membrane and water. Atomic density and empty intermolecular space profiles calculated relative to this surface reveal new features not seen when the middle plane is used.",
keywords = "atomic density profile, empty volume profile, lipid membranes, molecular dynamics method, Voronoi–Delaunay method",
author = "Voloshin, {V. P.} and Kim, {A. V.} and Shelepova, {E. A.} and Medvedev, {N. N.}",
year = "2018",
month = jan,
day = "1",
doi = "10.1134/S0022476618010146",
language = "English",
volume = "59",
pages = "96--105",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "1",

}

RIS

TY - JOUR

T1 - Determination of the Boundary Surface Between the Lipid Bilayer and Water

AU - Voloshin, V. P.

AU - Kim, A. V.

AU - Shelepova, E. A.

AU - Medvedev, N. N.

PY - 2018/1/1

Y1 - 2018/1/1

N2 - Profiles of various membrane characteristics are traditionally calculated from the middle plane of the membrane towards the surface. In this approach, atomic positions near the membrane surface are determined inaccurately because, strictly speaking, the membrane is nonplanar and can have unevennesses or a variable thickness. However, the profile can also be calculated from the membrane surface. We propose to use the Voronoi boundary surface (a set of adjacent faces of Voronoi regions of membrane atoms and surrounding water) as this surface. It naturally divides the space between the membrane and water. Atomic density and empty intermolecular space profiles calculated relative to this surface reveal new features not seen when the middle plane is used.

AB - Profiles of various membrane characteristics are traditionally calculated from the middle plane of the membrane towards the surface. In this approach, atomic positions near the membrane surface are determined inaccurately because, strictly speaking, the membrane is nonplanar and can have unevennesses or a variable thickness. However, the profile can also be calculated from the membrane surface. We propose to use the Voronoi boundary surface (a set of adjacent faces of Voronoi regions of membrane atoms and surrounding water) as this surface. It naturally divides the space between the membrane and water. Atomic density and empty intermolecular space profiles calculated relative to this surface reveal new features not seen when the middle plane is used.

KW - atomic density profile

KW - empty volume profile

KW - lipid membranes

KW - molecular dynamics method

KW - Voronoi–Delaunay method

UR - http://www.scopus.com/inward/record.url?scp=85044156728&partnerID=8YFLogxK

U2 - 10.1134/S0022476618010146

DO - 10.1134/S0022476618010146

M3 - Article

AN - SCOPUS:85044156728

VL - 59

SP - 96

EP - 105

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 1

ER -

ID: 12154825