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

Atomistic simulations of benzaldehyde (BA) and benzaldehyde propylene glycol acetal (BPGA) with dynamic (area per lipid decreases during the simulation) pulmonary surfactant monolayers containing surfactant protein SP-B, SP-C, or no protein. 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