Interfacial systems are ubiquitous and important to myriad processes of interest such as protein-protein interactions and catalysis of reactions. Investigating interfacial systems at the molecular level presents unique challenges to both experiments and molecular simulations. The challenges in molecular simulations of interfacial systems range from scalability of quantum simulations to transferability of empirical force fields in classical simulations. In this article, we focus on the advances in force field development to study interfacial systems using protein-surface interactions and heterogeneous catalysis as case studies. We also discuss the emerging role of machine learning in force field development. We conclude by providing our perspective on accelerating the progress in force field development through concerted efforts for data collection and standardization of parameter fitting protocols for extending the force fields to new interfacial systems.

界面系统无处不在，并且对于诸如蛋白质-蛋白质相互作用和反应催化之类的无数感兴趣的过程而言是重要的。在分子水平上研究界面系统对实验和分子模拟都提出了独特的挑战。界面系统分子模拟中的挑战范围从量子模拟的可扩展性到经典模拟中经验力场的可传递性。在本文中，我们重点研究力场开发的进展，以使用蛋白质-表面相互作用和非均相催化作为案例研究界面系统。我们还将讨论机器学习在力场开发中的新兴作用。