(764g) Transferable Multiscale Model for Simulating Self-Assembled Skin Lipid Mixtures
AIChE Annual Meeting
2019 AIChE Annual Meeting
Engineering Sciences and Fundamentals
Inverse Design of Soft Materials
Friday, November 15, 2019 - 2:00pm to 2:15pm
In prior work, CG models and forcefields for ceramide NS , cholesterol [in prep], free fatty acids , and water have been developed  using the multistate iterative Boltzmann inversion (MS-IBI) method. MS-IBI optimizes CG forcefields by considering multiple thermodynamic states simultaneously with the goal of developing a CG forcefield with reduced state dependences and thus increased transferability . Here, we demonstrate the transferability of this CG model and forcefield by examining the behavior of systems containing two additional classes of ceramides: ceramide AP and NP. The underlying CG beads and interaction potentials associated with ceramide AP and NP are taken directly from the ceramide NS forcefield, with no additional MS-IBI optimizations performed; new bond/angle parameters were derived when required. Simulations of self-assembled multilayers containing ceramide AP and NP provide close agreement with corresponding experiments . Thus, these self-assembled structures provide clear insight as to the three dimensional structure of these membranes.
- 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. Biochemical and Biophysical Research Communications. 498, (2018).
- Moore, T. C., Iacovella, C. R. & McCabe, C. Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion. Foundations of Molecular Modeling and Simulation. (2016)
- Moore, T. C., Iacovella, C. R. & McCabe, C. Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion. J. Chem. Phys. 140, (2014).
- Schmitt, T., Lange, S., Dobner, B., Sonnenberger, S., Hauß, T., & Neubert, R. H. Investigation of a CER [NP]-and [AP]-Based Stratum Corneum Modeling Membrane System: Using Specifically Deuterated CER Together with a Neutron Diffraction Approach. Langmuir. 34, (2017).