Simulations of DPPC:POPC 1:1 monolayers on air/water interface at varying surface pressure

Molecular dynamics simulations of DPPC:POPC 1:1 monolayers on air/water interface at varying surface tension, T = 310 K, pz = 1 bar. The applied surface tension corresponds to surface pressure of: 4.0, 14.0, 22.0, 31.5, and 37.0 mN/m. CHARMM36 lipid force fields are used for lipids [1,2] and PS [3], OPC model [4] is used for water. Simulations are performed with GROMACS 2022 software [5]. Each system contains two symmetric monolayers with 128 lipids, c.a. 30 000 water molecules between the monolayers, and a vacuum slab. Molecular dynamics parameter file (*.mdp) which, except for the surface tension value, is the same for all systems, is included as a separate file (gromppSurf.mdp). The system was simulated with 5 independent starting configurations, as indicated with the systemX in the archive name. The files for each system include: starting system configurations (*-start.gro files) index files (*.ndx) full MD trajectories, sampled every 1 ns (*-full.xtc files), with the matching *-full.edr files MD trajectories for the last 100 ns of each simulation, sampled every 100 ps (*.xtc files), with the matching *.edr files - this simulation data was used to calculate average quantities, such as density profiles, order parameters, etc., discussed in the publication *.log files for each full simulation (250 ns), which are not concatenated, and are labelled part1, part2, part3, ... final system configurations (*-final.gro and *final.cpt files) The files are labelled with the value of surface pressure imposed on the system in each simulation. A common topology file (*.top) is given in the main directory. A common directory containing toppar files (*.itp) is included in a separate archive (poly-c36-opc.tar.gz). This dataset is part of a series of uploads collecting research data used to prepare the publiaction:"Interactions of ultra-fine polystyrene nanoparticles with lung surfactant monolayers and bilayers: A combined molecular dynamics and experimental study"By: Franciszek Włodek, Wojciech Pajerski, Agnieszka Olżyńska, Katarina Vazdar, Petro Khoroshyy, Lukasz Cwiklik, Anna Stachowicz-KuśnierzSubmitted to Journal of Hazardous Materials, July 2025 All records connected with this publication include: Simulations of clean DPPC:POPC 1:1 monolayers at varying surface pressureDOI: 10.5281/zenodo.15879042 Simulations of DPPC:POPC 1:1 monolayers with polystyrene chains of 20, 50, and 90 repeat units at varying surface pressureDOI: 10.5281/zenodo.15782163 Simulations of clean DPPC:POPC:POPG:CHOL 10:5:3:2 monolayers at varying surface pressureDOI: 10.5281/zenodo.15984151 Simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 monolayers with polystyrene chains of 20, 50, and 90 repeat units at varying surface pressureDOI: 10.5281/zenodo.15847713 Simulations of clean DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leafletDOI: 10.5281/zenodo.15983030 Simulations of DPPC:POPC:POPG:CHOL 10:5:3:2 bilayers of 128 and 256 lipids/leaflet with polystyrene chains of 20, 50, and 90 repeat unitsDOI: 10.5281/zenodo.15862877 Experimental dataDOI: 10.5281/zenodo.16421262