用任意形状的粒子进行膜相互作用的细胞规模动态建模
Didarul Ahasan Redwan1, Justin Reicher2, Xin Yong1,2
1Department of Mechanical and Aerospace Engineering, University at Buffalo, Buffalo, NY 14260, USA. xinyong@buffalo.edu.
Soft matter
|September 5, 2025
概括
这项研究引入了一个计算框架,用于模拟细胞膜和不规则形状的粒子之间的相互作用. 较低的粒子对囊泡质量比率促进了膜的完整包裹,而较高的比率导致了部分包裹.
科学领域:
- 生物物理
- 计算生物学
- 材料科学
背景情况:
- 用复杂的粒子几何形态建模细胞尺度的膜相互作用是计算上具有挑战性的.
- 现有的方法难以捕捉与可变膜相互作用的任意形状粒子的合转换和旋转动力学.
研究的目的:
- 为模拟脂质囊泡和刚性,任意形状的粒子之间的动态相互作用开发多功能计算框架.
- 研究粒子形状和质量比对膜变形和包装动态的影响.
主要方法:
- 一个基于力量的计算框架,用于囊泡和粒子表面的三角网格.
- 模拟膜变形和刚体粒子运动的兰格温动力学.
- 两种粘合相互作用模型:顶点到顶点映射和顶点到表面投影,后者显示了更高的准确性.
主要成果:
- 该框架成功模拟了各种粒子形状 (立方体,棒形,碗形,四面体) 和囊泡形状 (球形,雪茄形,双形) 之间的相互作用.
- 较低的颗粒对气泡质量比提高了颗粒的重定向和完整的膜包裹.
- 较高的质量比限制了粒子重定向,有利于稳定的部分膜包裹.
结论:
- 开发的框架为膜粒子相互作用的预测性细胞规模研究提供了通用方法.
- 这种工具在环境生物物理学 (例如微塑料) 和纳米医学中具有潜在的应用.
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