Simulations of vaping flavourant BA and its acetal by-product BPGA with static protein-free pulmonary surfactant monolayers

Atomistic simulations of benzaldehyde (BA) and benzaldehyde propylene glycol acetal (BPGA) with static and protein-free pulmonary surfactant monolayers at various areas per lipid. The simulations are described in detail in the publication: A. Martin et al., "Exposure to Aldehyde Cherry e‐Liquid Flavoring and Its Vaping Byproduct Disrupt the Pulmonary Surfactant Biophysical Function", Environ. Sci. Technol. (2023). DOI: 10.1021/acs.est.3c07874本数据集包含苯甲醛（benzaldehyde, BA）与苯甲醛丙二醇缩醛（benzaldehyde propylene glycol acetal, BPGA），在不同每脂质面积条件下与静态无蛋白质肺表面活性剂单分子层共同开展的原子模拟（atomistic simulations）。相关模拟的详细内容已在以下发表文献中详述： A. Martin 等人，《暴露于醛类樱桃电子烟液调味剂及其雾化副产物会破坏肺表面活性剂的生物物理功能》，《环境科学与技术》（Environ. Sci. Technol.），2023年。DOI: 10.1021/acs.est.3c07874