Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation

John Isaac Enriquez, Al Rey Villagracia, Joaquin Lorenzo Moreno, Nelson Arboleda, Melanie David, Aristotle Ubando, Alvin Culaba, Joel Cuello

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

The greatest challenge in commercialization of microalgae products is the reduction of the overall cost of extraction. An understanding of the exact mechanism of water permeation across cell membrane will improve the current extraction methods and may possibly lead to the development of new technology. Molecular dynamics calculations using GROMACS software and MARTINI force field were performed to study how temperature affects the structural and dynamical properties of DPPC lipid bilayer. In general, the area per lipid and diffusion constant increases with temperature, while the bilayer thickness decreases. Water permeation simulations were conducted by accelerating the water molecules on one side of the bilayer towards the direction of the opposite side, creating pressure difference comparable to osmotic pressure. At 325 K, a pressure difference of 36.9 MPa (369 bar) induces water permeation after 5.2 ns simulation time. Simulation at higher temperatures requires lower pressure difference for water permeation. The results suggest that the temperature induced changes in the area per lipid, bilayer thickness, and lateral diffusion constant affect the water permeability on lipid membrane.

Original languageEnglish (US)
Title of host publicationHNICEM 2017 - 9th International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages1-7
Number of pages7
ISBN (Electronic)9781538609101
DOIs
StatePublished - Jul 2 2017
Event9th IEEE International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management, HNICEM 2017 - Manila, Philippines
Duration: Nov 29 2017Dec 1 2017

Publication series

NameHNICEM 2017 - 9th International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management
Volume2018-January

Other

Other9th IEEE International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management, HNICEM 2017
CountryPhilippines
CityManila
Period11/29/1712/1/17

Keywords

  • DPPC
  • Molecular Dynamics
  • water permeation

ASJC Scopus subject areas

  • Ecological Modeling
  • Management, Monitoring, Policy and Law
  • Computer Networks and Communications
  • Computer Science Applications
  • Human-Computer Interaction
  • Information Systems
  • Control and Optimization
  • Artificial Intelligence

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  • Cite this

    Enriquez, J. I., Villagracia, A. R., Moreno, J. L., Arboleda, N., David, M., Ubando, A., Culaba, A., & Cuello, J. (2017). Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation. In HNICEM 2017 - 9th International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management (pp. 1-7). (HNICEM 2017 - 9th International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management; Vol. 2018-January). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/HNICEM.2017.8269455