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

© 2017 IEEE. 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...

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Main Authors: Enriquez, John Isaac, Villagracia, Al Rey C., Moreno, Joaquin Lorenzo, Arboleda, Nelson B., Jr., David, Melanie Y., Ubando, Aristotle T., Culaba, Alvin B., Cuello, Joel
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Published: Animo Repository 2017
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/972
https://animorepository.dlsu.edu.ph/context/faculty_research/article/1971/type/native/viewcontent
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-19712022-08-30T03:18:19Z Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation Enriquez, John Isaac Villagracia, Al Rey C. Moreno, Joaquin Lorenzo Arboleda, Nelson B., Jr. David, Melanie Y. Ubando, Aristotle T. Culaba, Alvin B. Cuello, Joel © 2017 IEEE. 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. 2017-07-02T07:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/972 https://animorepository.dlsu.edu.ph/context/faculty_research/article/1971/type/native/viewcontent Faculty Research Work Animo Repository
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
description © 2017 IEEE. 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.
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author Enriquez, John Isaac
Villagracia, Al Rey C.
Moreno, Joaquin Lorenzo
Arboleda, Nelson B., Jr.
David, Melanie Y.
Ubando, Aristotle T.
Culaba, Alvin B.
Cuello, Joel
spellingShingle Enriquez, John Isaac
Villagracia, Al Rey C.
Moreno, Joaquin Lorenzo
Arboleda, Nelson B., Jr.
David, Melanie Y.
Ubando, Aristotle T.
Culaba, Alvin B.
Cuello, Joel
Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
author_facet Enriquez, John Isaac
Villagracia, Al Rey C.
Moreno, Joaquin Lorenzo
Arboleda, Nelson B., Jr.
David, Melanie Y.
Ubando, Aristotle T.
Culaba, Alvin B.
Cuello, Joel
author_sort Enriquez, John Isaac
title Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
title_short Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
title_full Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
title_fullStr Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
title_full_unstemmed Effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
title_sort effect of structural and dynamical properties of lipid bilayer on water permeation studied using course-grained molecular dynamics simulation
publisher Animo Repository
publishDate 2017
url https://animorepository.dlsu.edu.ph/faculty_research/972
https://animorepository.dlsu.edu.ph/context/faculty_research/article/1971/type/native/viewcontent
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