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Simulation of Pulmonary Monolayers: a Scientific Video Game

Simulation of Pulmonary Monolayers: a Scientific Video Game. Huang-Chin Hung Division of Molecular Medicine Oregon Health and Science University. Alveolar Ventilation. Alveoli and Pulmonary Monolayer. Can I breath without Pulmonary Monolayers?. What are Pulmonary Surfactants?.

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Simulation of Pulmonary Monolayers: a Scientific Video Game

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  1. Simulation of Pulmonary Monolayers:a Scientific Video Game Huang-Chin Hung Division of Molecular Medicine Oregon Health and Science University

  2. Alveolar Ventilation

  3. Alveoli and Pulmonary Monolayer

  4. Can I breath without Pulmonary Monolayers?

  5. What are Pulmonary Surfactants? • Major Lipids (~ 90%) • DPPC (~ 30%) • Major Proteins (~10%)

  6. How can Pulmonary Monolayers withstand high Surface Pressure?

  7. Pulmonary monolayers function in metastable state • Not in equilibrium state. • Can withhold very high surface pressure without collapsing. • Very stable. • Can be achieved by fast compressing the monolayers.

  8. Procedures for MD simulation • Input all parameters for all molecules • Input coordinates for each atom • Minimize the internal energy • Heat up to desired temperature • Run simulation and collecting data • Compare simulation result with experimental data.

  9. Molecular Structure of DPPC

  10. Constructing Monolayers

  11. Periodic Boundary Condition

  12. Control of Surface Pressure

  13. Different stats of Pulmonary Monolayers

  14. What can we know from MD simulations?

  15. What can we know from MD simulations?

  16. Summary • Pulmonary monolayers function in metastable stat. • Experimental result indicate the formation of functional Pulmonary monolayer is a dynamic process • A better understanding of Pulmonary monolayers can be achieved from MD simulations.

  17. Acknowledgement • Steve Hall Ph.D. MD. • Vincent Schram. Ph.D. • Wen Fei Yan Ph.D.

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