大肠杆菌是一种杆状生物体，由复杂的双膜结构组成。了解电场驱动的离子传输通过两个膜以及其诱导的通透性改变的演化在生物医学工程、基因传递和抗菌剂传递等领域具有重要应用。然而，在考虑到所有离子类型的情况下，关于革兰氏阴性菌的研究还很少。为弥补这一知识空白，我们开发了一个确定性和随机的布朗动力学模型，以在三维空间中模拟大肠杆菌细胞质膜中形成的孔道中离子的运动。从数值模型中估计了Ca2+、Mg2+、Na+、K+和Cl-离子在孔道区域内的扩散系数、迁移率和传输时间。通过在古斯塔夫·鲁西研究所进行的实验证实了孔道的电导率计算结果。从模拟中发现，在脉冲期间，主要的离子摄取驱动力是外加电场。这项研究的结果对于理解电渗透过程中的离子运输提供了更好的理解，有助于设计最大限度增加离子通量的电脉冲，主要用于癌症治疗应用。© 2023. 作者(们)在生物医学工程学会拥有独家许可权。

Escherichia coli bacterium is a rod-shaped organism composed of a complex double membrane structure. Knowledge of electric field driven ion transport through both membranes and the evolution of their induced permeabilization has important applications in biomedical engineering, delivery of genes and antibacterial agents. However, few studies have been conducted on Gram-negative bacteria in this regard considering the contribution of all ion types. To address this gap in knowledge, we have developed a deterministic and stochastic Brownian dynamics model to simulate in 3D space the motion of ions through pores formed in the plasma membranes of E. coli cells during electroporation. The diffusion coefficient, mobility, and translation time of Ca2+, Mg2+, Na+, K+, and Cl- ions within the pore region are estimated from the numerical model. Calculations of pore's conductance have been validated with experiments conducted at Gustave Roussy. From the simulations, it was found that the main driving force of ionic uptake during the pulse is the one due to the externally applied electric field. The results from this work provide a better understanding of ion transport during electroporation, aiding in the design of electrical pulses for maximizing ion throughput, primarily for application in cancer treatment.© 2023. The Author(s) under exclusive licence to Biomedical Engineering Society.