Calculating the bending modulus for multicomponent lipid membranes in different thermodynamic phases

George Khelashvili; Benjamin Kollmitzer; Peter Heftberger; Georg Pabst; Daniel Harries

doi:10.1021/ct400492e

Calculating the bending modulus for multicomponent lipid membranes in different thermodynamic phases

George Khelashvili, Benjamin Kollmitzer, Peter Heftberger, Georg Pabst, Daniel Harries

Institute of Chemistry

The Hebrew University of Jerusalem

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

Abstract

We establish a computational approach to extract the bending modulus, K_C, for lipid membranes from relatively small-scale molecular simulations. Fluctuations in the splay of individual pairs of lipids faithfully inform on K_C in multicomponent membranes over a large range of rigidities in different thermodynamic phases. Predictions are validated by experiments even where the standard spectral analysis-based methods fail. The local nature of this method potentially allows its extension to calculations of K_C in protein-laden membranes.

Original language	English
Pages (from-to)	3866-3871
Number of pages	6
Journal	Journal of Chemical Theory and Computation
Volume	9
Issue number	9
DOIs	https://doi.org/10.1021/ct400492e
State	Published - 10 Sep 2013

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/ct400492e

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title = "Calculating the bending modulus for multicomponent lipid membranes in different thermodynamic phases",

abstract = "We establish a computational approach to extract the bending modulus, KC, for lipid membranes from relatively small-scale molecular simulations. Fluctuations in the splay of individual pairs of lipids faithfully inform on KC in multicomponent membranes over a large range of rigidities in different thermodynamic phases. Predictions are validated by experiments even where the standard spectral analysis-based methods fail. The local nature of this method potentially allows its extension to calculations of KC in protein-laden membranes.",

author = "George Khelashvili and Benjamin Kollmitzer and Peter Heftberger and Georg Pabst and Daniel Harries",

year = "2013",

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day = "10",

doi = "10.1021/ct400492e",

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AU - Khelashvili, George

AU - Kollmitzer, Benjamin

AU - Heftberger, Peter

AU - Pabst, Georg

AU - Harries, Daniel

PY - 2013/9/10

Y1 - 2013/9/10

N2 - We establish a computational approach to extract the bending modulus, KC, for lipid membranes from relatively small-scale molecular simulations. Fluctuations in the splay of individual pairs of lipids faithfully inform on KC in multicomponent membranes over a large range of rigidities in different thermodynamic phases. Predictions are validated by experiments even where the standard spectral analysis-based methods fail. The local nature of this method potentially allows its extension to calculations of KC in protein-laden membranes.

AB - We establish a computational approach to extract the bending modulus, KC, for lipid membranes from relatively small-scale molecular simulations. Fluctuations in the splay of individual pairs of lipids faithfully inform on KC in multicomponent membranes over a large range of rigidities in different thermodynamic phases. Predictions are validated by experiments even where the standard spectral analysis-based methods fail. The local nature of this method potentially allows its extension to calculations of KC in protein-laden membranes.

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U2 - 10.1021/ct400492e

DO - 10.1021/ct400492e

M3 - مقالة

SN - 1549-9618

VL - 9

SP - 3866

EP - 3871

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 9

ER -

Calculating the bending modulus for multicomponent lipid membranes in different thermodynamic phases

Abstract

All Science Journal Classification (ASJC) codes

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