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MembraneDyn:在纳秒时间尺度上模拟支撑膜堆的动力学。

MembraneDyn: simulating the dynamics of supported membrane stacks on the nanosecond timescale.

机构信息

Jülich Centre for Neutron Science, Forschungzentrum Jülich, Lichtenbergstrasse 1, 85747 Garching, Germany.

出版信息

Acta Crystallogr D Struct Biol. 2022 Oct 1;78(Pt 10):1249-1258. doi: 10.1107/S2059798322008701. Epub 2022 Sep 27.

Abstract

The static structure factor and the undulation dynamics of a solid-supported membrane stack have previously been calculated by Romanov and Ul'yanov [Romanov & Ul'yanov (2002). Phys. Rev. E, 66, 061701]. Based on this prior work, the calculation has been extended to cover the membrane dynamics, i.e. the intermediate scattering function as a Fourier transform of the van Hove correlation function of the membrane stack. Fortran code which calculates the intermediate scattering function for a membrane stack on a solid support is presented. It allows the static and dynamic scattering functions to be calculated according to the derivation of Romanov and Ul'yanov. The physical properties of supported phospholipid bilayers can be examined in this way and the results can be directly compared with results obtained from grazing-incidence neutron spin-echo spectroscopy experiments.

摘要

先前,Romanov 和 Ul'yanov [Romanov & Ul'yanov (2002). Phys. Rev. E, 66, 061701] 已经计算了固支膜堆的静态结构因子和波动动力学。在此基础上,进一步计算了膜动力学,即膜堆的 van Hove 相关函数的傅里叶变换作为中间散射函数。本文给出了用于计算固支膜堆的中间散射函数的 Fortran 代码。它允许根据 Romanov 和 Ul'yanov 的推导来计算静态和动态散射函数。可以通过这种方式研究支撑磷脂双层的物理特性,并且可以将结果直接与掠入射中子自旋回波光谱实验的结果进行比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1452/9527762/25c965a49df6/d-78-01249-fig1.jpg

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