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扩散梯度项在布朗动力学模拟中的重要性。

On the importance of the diffusivity gradient term in Brownian dynamics simulations.

机构信息

Scientific Computing and Imaging Institute, University of Utah, Salt Lake City, Utah.

出版信息

Biophys J. 2024 Aug 20;123(16):2638-2640. doi: 10.1016/j.bpj.2024.05.034. Epub 2024 Jun 18.

DOI:10.1016/j.bpj.2024.05.034
PMID:38897204
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11365100/
Abstract

In a recent study, Garner et al. investigated diffusion in the cytoplasm of fission yeasts, revealing vast heterogeneity in intracellular viscosity. Their conclusion was based on a combination of single-particle-tracking experiments and Brownian dynamics simulations. However, in their simulations, the diffusivity gradient term has been neglected-an assumption common in some biophysical applications but unjustified in this particular case due to spatial variations in diffusivity. Here, we aim to comment on the importance of the diffusivity gradient term and the physical consequences of not including it. We also demonstrate that omitting this term likely leads to overestimating fission yeast intracellular viscosity variance and underestimating its mean. Additionally, we propose modifications to the simulations to incorporate the gradient term.

摘要

在最近的一项研究中,Garner 等人研究了裂变酵母细胞质中的扩散,揭示了细胞内粘度的巨大异质性。他们的结论是基于单个粒子跟踪实验和布朗动力学模拟的结合。然而,在他们的模拟中,忽略了扩散率梯度项——这一假设在一些生物物理应用中很常见,但在这种特殊情况下由于扩散率的空间变化是不合理的。在这里,我们旨在评论扩散率梯度项的重要性以及不包括它的物理后果。我们还证明,忽略这个项可能会导致高估裂变酵母细胞内粘度的方差,并低估其平均值。此外,我们还提出了对模拟的修改,以纳入梯度项。

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引用本文的文献

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Response to Biophysical Journal comment to the editor by Skóra regarding the article entitled: Vast heterogeneity in cytoplasmic diffusion rates revealed by nanorheology and Doppelgänger simulations.Skóra 针对题为“通过纳米流变学和 Doppelgänger 模拟揭示细胞质扩散率的巨大异质性”一文在《生物物理期刊》的评论的回应。
Biophys J. 2024 Aug 20;123(16):2641-2643. doi: 10.1016/j.bpj.2024.07.032.

本文引用的文献

1
Diffusive lensing as a mechanism of intracellular transport and compartmentalization.扩散透镜作为细胞内运输和区室化的一种机制。
Elife. 2024 Jun 18;12:RP89794. doi: 10.7554/eLife.89794.
2
Vast heterogeneity in cytoplasmic diffusion rates revealed by nanorheology and Doppelgänger simulations.纳米流变学和 Doppelgänger 模拟揭示细胞质扩散率的巨大异质性。
Biophys J. 2023 Mar 7;122(5):767-783. doi: 10.1016/j.bpj.2023.01.040. Epub 2023 Feb 3.
3
Brownian Dynamics Simulations of Biological Molecules.生物分子的布朗动力学模拟
Trends Chem. 2019 Nov;1(8):727-738. doi: 10.1016/j.trechm.2019.07.008. Epub 2019 Aug 28.
4
GRPY: An Accurate Bead Method for Calculation of Hydrodynamic Properties of Rigid Biomacromolecules.GRPY:一种用于计算刚性生物大分子流体力学性质的精确珠粒方法。
Biophys J. 2018 Sep 4;115(5):782-800. doi: 10.1016/j.bpj.2018.07.015. Epub 2018 Jul 24.