(145f) Pseudo Phase Diagrams of Supported Lipid Bilayers Formation: A Density Functional Theory Study Conference: AIChE Annual MeetingYear: 2015Proceeding: 2015 AIChE Annual MeetingGroup: Computational Molecular Science and Engineering ForumSession: Industrial Applications of Computational Chemistry and Molecular Simulation II Time: Monday, November 9, 2015 - 2:10pm-2:30pm Authors: Kong, X., Tsinghua University Lu, D., Tsinghua University Liu, Z., Key Lab of Industrial Biocatalysis, Ministry of Education, Tsinghua University Wu, J., University of California at Riverside Pseudo phase diagrams of supported lipid bilayers formation: a density functional theory study Xian Kong1, Diannan Lu1, Jianzhong Wu2, Zheng Liu1 1 Department of Chemical Engineering, Tsinghua University, Beijing 100084, China 2Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, CA 92521, USA Solid supported lipid bilayers (SLBs) maintain the structural and dynamical properties of natural lipid bilayer membranes promising for a wide variety of applications including biosensors and biomimetic membranes1-3. A molecular theory for predicting SLB formation from different lipid solutions and substrates is instrumental for engineering design, development and applications4-6. Whereas the structure of freestanding lipid bilayers has been the subject of longstanding research, relatively few theoretical studies have been devoted to examine how the supporting solid affect the bilayer structure and phase behavior over various conditions. In this work, we investigate the SLB’s formation possibility using a coarse-grained model and the classical density functional theory (DFT) that accounts for the molecular topology, electrostatic correlations and molecular size effects7,8. The phase diagrams of supported lipid bilayers in different supporting substrates depend on lipid properties including lipid tail length, lipid head size and charge of the polar head, as well as substrate properties such as surface charge density and hydrophobicity. References: 1 Sackmann, E. Supported membranes: Scientific and practical applications. Science 271, 43-48, doi:DOI 10.1126/science.271.5245.43 (1996). 2 Kaufman, Y., Berman, A. & Freger, V. Supported Lipid Bilayer Membranes for Water Purification by Reverse Osmosis. Langmuir 26, 7388-7395, doi:Doi 10.1021/La904411b (2010). 3 Castellana, E. T. & Cremer, P. S. Solid supported lipid bilayers: From biophysical studies to sensor design. Surface Science Reports 61, 429-444, doi:DOI 10.1016/j.surfrep.2006.06.001 (2006). 4 Richter, R. P. & Brisson, A. R. Following the formation of supported lipid bilayers on mica: A study combining AFM, QCM-D, and ellipsometry. Biophysical Journal 88, 3422-3433, doi:DOI 10.1529/biophysj.104.053728 (2005). 5 Mulligan, K., Jakubek, Z. J. & Johnston, L. J. Supported Lipid Bilayers on Biocompatible Polysaccharide Multilayers. Langmuir 27, 14352-14359, doi:Doi 10.1021/La203207p (2011). 6 Garcia-Manyes, S., Oncins, G. & Sanz, F. Effect of pH and ionic strength on phospholipid nanomechanics and on deposition process onto hydrophilic surfaces measured by AFM. Electrochimica Acta 51, 5029-5036, doi:DOI 10.1016/j.electacta.2006.03.062 (2006). 7 Wu, J. Z. & Li, Z. D. Density-functional theory for complex fluids. Annu Rev Phys Chem 58, 85-112, doi:DOI 10.1146/annurev.physchem.58.032806.104650 (2007). 8 Li, Z. & Wu, J. Density functional theory for polyelectrolytes near oppositely charged surfaces. Phys Rev Lett 96, 048302 (2006).