Determination of bending rigidity and tilt modulus of lipid membranes from real-space fluctuation analysis of molecular dynamics simulations.
Determination of bending rigidity and tilt modulus of lipid membranes from real-space fluctuation analysis of molecular dynamics simulations.
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DOI：
10.1039/c7cp01921a
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发表时间：
2017-06-28
期刊：
影响因子：
--
通讯作者：
Khelashvili G
中科院分区：
文献类型：
--
作者：
Doktorova M;Harries D;Khelashvili G
我们最近开发了一种新的计算方法（称为RSF的真实空间波动），以量化的弯曲刚度和倾斜模量的脂质膜从真实空间分析的倾斜和张开度的自由波动采样的分子动力学（MD）模拟。在这篇文章中，我们提出了一个全面的研究，结合结果从应用的RSF方法，以广泛的脂质双层系统，包括膜的不同fluidities和大小，包括脂质饱和和不饱和的脂质尾巴，单组分和多组分脂质系统，以及非标准的脂质，如四尾心磷脂。通过比较与RSF方法计算的材料性能从实验数据和其他计算方法，我们严格证明了我们的方法的有效性，并显示其鲁棒性。这应该允许未来应用更复杂的非线性组件，其材料属性是不听话的其他计算技术。此外，我们讨论了不同的倾斜模量的定义之间的关系出现在当前的文献中，以解决一些重要的未解决的分歧领域。
We have recently developed a novel computational methodology (termed RSF for Real-Space Fluctuations) to quantify the bending rigidity and tilt modulus of lipid membranes from real-space analysis of fluctuations in the tilt and splay degrees of freedom as sampled in molecular dynamics (MD) simulations. In this article, we present a comprehensive study that combines results from the application of the RSF method to a wide range of lipid bilayer systems that encompass membranes of different fluidities and sizes, including lipids with saturated and unsaturated lipid tails, single and multi-component lipid systems, as well as non-standard lipids such as the four-tailed cardiolipin. By comparing the material properties calculated with the RSF method to those obtained from experimental data and from other computational methodologies, we rigorously demonstrate the validity of our approach and show its robustness. This should allow for future applications of even more complex lipidic assemblies, whose material properties are not tractable by other computational techniques. In addition, we discuss the relationship between different definitions of the tilt modulus appearing in current literature to address some important unresolved discrepancies in the field.
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影响因子：
3.3
作者：
Klauda, Jeffery B.;Venable, Richard M.;Freites, J. Alfredo;O'Connor, Joseph W.;Tobias, Douglas J.;Mondragon-Ramirez, Carlos;Vorobyov, Igor;MacKerell, Alexander D., Jr.;Pastor, Richard W.
通讯作者：
Pastor, Richard W.
影响因子：
5.5
作者：
Khelashvili, George;Kollmitzer, Benjamin;Heftberger, Peter;Pabst, Georg;Harries, Daniel
通讯作者：
Harries, Daniel
影响因子：
2.4
作者：
Kucerka, N;Tristram-Nagle, S;Nagle, JF
通讯作者：
Nagle, JF
DOI：
10.1016/b978-0-12-396533-2.00006-9
发表时间：
2012-01-01
期刊：
ADVANCES IN PLANAR LIPID BILAYERS AND LIPOSOMES, VOL 15
影响因子：
--
作者：
Bouvrais, Helene
通讯作者：
Bouvrais, Helene
DOI：
10.1051/jphyslet:01985004608039500
发表时间：
1985-01-01
期刊：
JOURNAL DE PHYSIQUE LETTRES
影响因子：
--
作者：
ENGELHARDT, H;DUWE, HP;SACKMANN, E
通讯作者：
SACKMANN, E