Molecular-mechanistic insights into health impact of liquid crystal monomers on pulmonary surfactant film

File naming annotations: agg represents the agglomeration process of LCMs in air. agg--ps represents the interaction between LCM agglomerates and the pulmonary surfactant film. 40 represents simulations of LCM accumulation effects on the pulmonary surfactant film at 40 mN/m (inspiration condition). Entropy And Enthalpy represents simulations of LCM partitioning among different phases at low surface tension, used for entropy and enthalpy analyses. 15 represents simulations of LCM partitioning preference at low surface tension. PMF represents the potential of mean force curves for different LCMs permeating across the pulmonary surfactant film. The two Python scripts calculate the lipid order parameter Sz and the normalized Shannon entropy of LCMs, respectively. Also included are the CHARMM36 force field files and the topology (.itp) files for each molecule. The document can be used for non-commercial purposes, but it must be properly cited.