Physics-based molecular simulation is a potentially transformative tool in the field of biosurfactants. Years of research and software development have culminated in reliable and accessible techniques for applying simulation to a variety of research problems. Simulation tools can be used to probe a wide range of atomic-scale phenomena from single molecule conformational behavior to large scale aggregation in solution and at interfaces. In recent years, researchers are increasingly finding ways to incorporate insights from molecular simulation into biosurfactant research. In this review, we highlight recent advances in simulation of biosurfactants, with discussion centered on the role of all-atom and coarse-grained molecular dynamics as well as some discussion of quantum mechanics. We also offer perspective on the future of biosurfactant simulation where we consider ways to improve the practical usefulness of simulation results as well as the most effective way to leverage simulation for faster and truly novel innovation.

基于物理的分子模拟是生物表面活性剂领域的潜在变革工具。多年的研究和软件开发最终形成了可靠且易于使用的技术，可将模拟应用于各种研究问题。模拟工具可用于探测各种原子尺度现象，从单分子构象行为到溶液中和界面处的大规模聚集。近年来，研究人员越来越多地寻找将分子模拟的见解融入生物表面活性剂研究的方法。在这篇综述中，我们重点介绍了生物表面活性剂模拟的最新进展，重点讨论了全原子和粗粒分子动力学的作用以及量子力学的一些讨论。我们还提供了对生物表面活性剂模拟未来的展望，其中我们考虑了提高模拟结果的实际实用性的方法，以及利用模拟实现更快、真正新颖的创新的最有效方法。