(742b) Exploring the Effect of Cholesterol on the Structure of Stratum Corneum Model Lamella Via Coarse-Grained Molecular Dynamics
AIChE Annual Meeting
2020 Virtual AIChE Annual Meeting
Engineering Sciences and Fundamentals
Modeling of Lipid Membranes and Membrane Proteins
Friday, November 20, 2020 - 8:15am to 8:30am
Atomistic molecular dynamics (MD) can be used to model SC lipids since they provide a 3D structure with atomic resolution. However, due to the low mobility of the gel phase SC lipids, atomistic simulations can be heavily biased by their preassembled initial configuration and not reach equilibrium over practical computation times. In addition, due to high computational cost, atomistic MD systems are typically single bilayers, rather than multilayers, which do not provide an accurate representation of the skin lipid lamella. Alternatively, simulations using coarse grained models can feasibly access the long timescales needed to study self-assembly from randomized configurations and achieve the large system sizes required for multilayer systems to provide a more realistic, albeit less detailed, structure. Here the development of a novel computationally efficient coarse-grained model of the CER EOS using multi-state iterative Boltzmann inversion (MSIBI) is presented . Furthermore, the CG model is applied to examine the effect of cholesterol concentration on membrane structure and fluidity for self-assembled SPP and LPP systems.
 C. M. Beddoes, G. S. Gooris, and J. A. Bouwstra, âPreferential arrangement of lipids in the long-periodicity phase of a stratum corneum matrix model,â J. Lipid Res., vol. 59, no. 12, pp. 2329â2338, Dec. 2018.
 T. C. Moore, C. R. Iacovella, A. C. Leonhard, A. L. Bunge, and C. McCabe, âMolecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective,â Biochem. Biophys. Res. Commun., vol. 498, no. 2, pp. 313â318, 2018.