Charles University, Faculty of Mathematics and Physics, Mathematical Institute, Prague, Czech Republic.
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czech Republic.
Biophys J. 2024 Jun 18;123(12):1553-1562. doi: 10.1016/j.bpj.2024.04.028. Epub 2024 May 3.
We describe a method for simulating biomembranes of arbitrary shape. In contrast to other dynamically triangulated surface (DTS) algorithms, our method provides a rich, quasi-tangent-continuous, yet local description of the surface. We use curved Nagata triangles, which we generalize to cubic order to achieve the requisite flexibility. The resulting interpolation can be constructed locally without iterations, at the cost of having only approximate tangent continuity away from the vertices. This allows us to provide a parallelized and fine-tuned Monte Carlo implementation. As a first example of the potential benefits of the enhanced description, our method supports inhomogeneous lipid distributions as well as lipid mixing. It also supports restraints and constraints of various types and is constructed to be as easily extensible as possible. We validate the approach by testing its numerical accuracy, followed by reproducing the known Helfrich solutions for shapes with rotational symmetry. Finally, we present some example applications, including curvature-driven demixing and stylized effects of proteins. Input files for these examples, as well as the implementation itself, are freely available for researchers under the name OrganL (https://zenodo.org/doi/10.5281/zenodo.11204709).
我们描述了一种模拟任意形状生物膜的方法。与其他动态三角化表面 (DTS) 算法不同,我们的方法提供了丰富的、准切连续但局部的表面描述。我们使用弯曲的永田三角形,并将其推广到三次,以达到所需的灵活性。由此产生的插值可以在不迭代的情况下进行局部构建,代价是在远离顶点的地方只有近似切连续。这使我们能够提供并行化和精细调整的蒙特卡罗实现。作为增强描述的潜在好处的第一个示例,我们的方法支持非均匀脂质分布以及脂质混合。它还支持各种类型的限制和约束,并尽可能易于扩展。我们通过测试其数值精度来验证该方法,然后再现具有旋转对称性的形状的已知赫尔弗里希解决方案。最后,我们展示了一些示例应用,包括曲率驱动的离析和蛋白质的风格化效果。这些示例的输入文件以及实现本身都以 OrganL 的名义(https://zenodo.org/doi/10.5281/zenodo.11204709)免费提供给研究人员。