A coarse-grained (CG) force field derived using the multi-state iterative Boltzmann inversion method (MSIBI) [1] for simulating stratum corneum lipids. Provided in this repository are bonded parameters for CER [2], FFA [2], and CHOL [5], as well as non-bonded parameters for water taken from Moore et al. (2016) [3], CER NS and FFA self interactions from Moore et al. (2016) [2], CER NS and FFA cross-interactions from Moore et al. (2018) [4], and CHOL self- and cross-interactions with CER NS and FFA from Shamaprasad et al. (2022) [5]. See for more information about the CG force field see https://github.com/PTC-CMC/muscl/blob/main/README.md . The remaining publications [6-9] are applications of these force fields.
[1] Moore, T. C.; Iacovella, C. R.; McCabe, C. Derivation of Coarse-Grained Potentials via Multistate Iterative Boltzmann Inversion. J. Chem. Phys. 2014. https://doi.org/10.1063/1.4880555.
[2] Moore, T. C.; Iacovella, C. R.; Hartkamp, R.; Bunge, A. L.; McCabe, C. A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS. J. Phys. Chem. B 2016. https://doi.org/10.1021/acs.jpcb.6b08046.
[3] Moore, T. C.; Iacovella, C. R.; McCabe, C. Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion. In Foundations of Molecular Modeling and Simulation. Molecular Modeling and Simulation (Applications and Perspectives).; Snurr, R. Q., Adjiman, C. S., Kofke, D. A., Eds.; Springer: Singapore, 2016; pp 37–52. https://doi.org/10.1007/978-981-10-1128-3_3.
[4] Moore, T. C.; Iacovella, C. R.; Leonhard, A. C.; Bunge, A. L.; McCabe, C. Molecular Dynamics Simulations of Stratum Corneum Lipid Mixtures: A Multiscale Perspective. Biochem. Biophys. Res. Commun. 2018. https://doi.org/10.1016/j.bbrc.2017.09.040.
[5] Shamaprasad, P., Moore, T. C., Xia, D., Iacovella, C. R., Bunge, A. L., & MCabe, C. (2022). Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition. Langmuir, 38(24), 7496–7511. https://doi.org/10.1021/acs.langmuir.2c00471
[6] Nădăban, A., Frame, C. O., el Yachioui, D., Gooris, G. S., Dalgliesh, R. M., Malfois, M., Iacovella, C. R., Bunge, A. L., McCabe, C., & Bouwstra, J. A. (2024). The Sphingosine and Phytosphingosine Ceramide Ratio in Lipid Models Forming the Short Periodicity Phase: An Experimental and Molecular Simulation Study. Langmuir, 40(27), 13794–13809. https://doi.org/10.1021/acs.langmuir.4c00554
[7] Shamaprasad, P., Nădăban, A., Iacovella, C. R., Gooris, G. S., Bunge, A. L., Bouwstra, J. A., & McCabe, C. (2024). The phase behavior of skin-barrier lipids: A combined approach of experiments and simulations. Biophysical Journal, 123(18), 3188–3204. https://doi.org/10.1016/j.bpj.2024.07.018
[8] Frame, C. O., Shamaprasad, P., Deshpande, S., Quach, C. D., Gui, L. (Griffin), Iacovella, C. R., Bunge, A. L., & McCabe, C. (2025). A Transferable Coarse-Grained Model for Stratum Corneum Lipids: Ceramides NP, AP, and AS. Submitted 2025.
[9] Frame, C. O., Bunge, A. L., & McCabe, C. (2025). Integrating Multiscale Simulations with Experiments to Probe Effects of Ceramide Headgroup Structures in Stratum Corneum Lipids. Submitted 2025.