TY - GEN
T1 - Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
AU - Enriquez, John Isaac
AU - Villagracia, Al Rey
AU - Moreno, Joaquin Lorenzo
AU - Arboleda, Nelson
AU - David, Melanie
AU - Ubando, Aristotle
AU - Culaba, Alvin
AU - Cuello, Joel
N1 - Funding Information:
ACKNOWLEDGMENT This study is supported by the United States Agency for International Development (USAID) under the Science, Technology, Research, and Innovation for Development (STRIDE) program, and University Research Coordination Office (URCO) of De La Salle University.
Publisher Copyright:
© 2017 IEEE.
PY - 2017/7/2
Y1 - 2017/7/2
N2 - 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.
AB - 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.
KW - DPPC
KW - Molecular Dynamics
KW - water permeation
UR - http://www.scopus.com/inward/record.url?scp=85047721381&partnerID=8YFLogxK
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U2 - 10.1109/HNICEM.2017.8269455
DO - 10.1109/HNICEM.2017.8269455
M3 - Conference contribution
AN - SCOPUS:85047721381
T3 - HNICEM 2017 - 9th International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management
SP - 1
EP - 7
BT - HNICEM 2017 - 9th International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 9th IEEE International Conference on Humanoid, Nanotechnology, Information Technology, Communication and Control, Environment and Management, HNICEM 2017
Y2 - 29 November 2017 through 1 December 2017
ER -