We demonstrate how the recently developed Python-based Molecular Simulation and Design Framework (MoSDeF) can be used to perform molecular dynamics screening of functionalized monolayer films, focusing on tribological effectiveness. MoSDeF is an open-source package that allows for the programmatic construction and parametrization of soft matter systems and enables TRUE (transferable, reproducible, usable by others, and extensible) simulations. The MoSDeF-enabled screening identifies several film chemistries that simultaneously show low coefficients of friction and adhesion. We additionally develop a Python library that utilizes the RDKit cheminformatics library and the scikit-learn machine learning library that allows for the development of predictive models for the tribology of functionalized monolayer films and use this model to extract information on terminal group characteristics that most influence tribology, based on the screening data.

中文翻译：

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MoSDeF是一个Python框架，能够对软物质进行大规模的计算筛选：在润滑单层膜中的化学性质关系中的应用。

我们演示了最近开发的基于Python的分子模拟和设计框架（MoSDeF）如何用于执行功能化单层膜的分子动力学筛选，重点是摩擦学有效性。MoSDeF是一个开放源代码软件包，允许对软物质系统进行程序化构建和参数化，并支持TRUE（可转移，可重现，可被他人使用和可扩展）仿真。启用MoSDeF的筛选可识别出几种同时显示出低摩擦系数和粘附系数的薄膜化学物质。