Membrane fouling by lysozyme: effect of local interaction

Molecular dynamics simulations were performed to understand the adsorption of positive-charged lysozyme onto negative-charged polyvinylidene fluoride membrane at three pH and two ionic strengths. The lysozyme was initialized at six orientations at 10 Å from the membrane and adsorption was deemed to...

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Main Authors: Ma, Yunqiao, Zydney, Andrew L., Chew, Jia Wei
Other Authors: School of Chemical and Biomedical Engineering
Format: Article
Language:English
Published: 2022
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Online Access:https://hdl.handle.net/10356/159312
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1593122022-06-13T05:54:49Z Membrane fouling by lysozyme: effect of local interaction Ma, Yunqiao Zydney, Andrew L. Chew, Jia Wei School of Chemical and Biomedical Engineering Nanyang Environment and Water Research Institute Engineering::Chemical engineering Adsorption Angle Interfacial Interaction Energy Molecular dynamics simulations were performed to understand the adsorption of positive-charged lysozyme onto negative-charged polyvinylidene fluoride membrane at three pH and two ionic strengths. The lysozyme was initialized at six orientations at 10 Å from the membrane and adsorption was deemed to occur when the lysozyme is less than 4 Å from the membrane. Local interactions are clearly important: (i) despite opposite net charges, no adsorption occurs in some cases throughout; (ii) lysozyme-membrane separation distances differ among the initial orientations of lysozyme; and (iii) the correlation between lysozyme-membrane interaction energy and adsorption probability is poor. Correspondingly, seven key local adsorption sites on lysozyme were identified. Of the two most common sites, one anchors due to electrostatics, while the other is not electrostatics-based. Also, different sites are dominant in different feed conditions and have different interaction energies. These results reveal the importance of local interactions in membrane fouling by proteins in different feed conditions. Agency for Science, Technology and Research (A*STAR) Economic Development Board (EDB) Ministry of Education (MOE) This work was supported by the Singapore GSK (GlaxoSmithKline)—EDB (Economic Development Board, Singapore) Trust Fund, A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Pharma Innovation Programme Singapore (PIPS) program (A20B3a0070) and Individual Research Grant (IME) program (A2083c0049), and the Singapore Ministry of Education Tier 1 Grant (2019-T1-002-065). The computations were fully performed on resources of the National Super-computing Centre, Singapore (https://www.nscc.sg). 2022-06-13T05:54:48Z 2022-06-13T05:54:48Z 2021 Journal Article Ma, Y., Zydney, A. L. & Chew, J. W. (2021). Membrane fouling by lysozyme: effect of local interaction. AIChE Journal, 67(7), e17212-. https://dx.doi.org/10.1002/aic.17212 0001-1541 https://hdl.handle.net/10356/159312 10.1002/aic.17212 2-s2.0-85100738568 7 67 e17212 en A20B3a0070 A2083c0049 2019-T1-002-065 AIChE Journal © 2021 American Institute of Chemical Engineers. All rights reserved.
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Chemical engineering
Adsorption Angle
Interfacial Interaction Energy
spellingShingle Engineering::Chemical engineering
Adsorption Angle
Interfacial Interaction Energy
Ma, Yunqiao
Zydney, Andrew L.
Chew, Jia Wei
Membrane fouling by lysozyme: effect of local interaction
description Molecular dynamics simulations were performed to understand the adsorption of positive-charged lysozyme onto negative-charged polyvinylidene fluoride membrane at three pH and two ionic strengths. The lysozyme was initialized at six orientations at 10 Å from the membrane and adsorption was deemed to occur when the lysozyme is less than 4 Å from the membrane. Local interactions are clearly important: (i) despite opposite net charges, no adsorption occurs in some cases throughout; (ii) lysozyme-membrane separation distances differ among the initial orientations of lysozyme; and (iii) the correlation between lysozyme-membrane interaction energy and adsorption probability is poor. Correspondingly, seven key local adsorption sites on lysozyme were identified. Of the two most common sites, one anchors due to electrostatics, while the other is not electrostatics-based. Also, different sites are dominant in different feed conditions and have different interaction energies. These results reveal the importance of local interactions in membrane fouling by proteins in different feed conditions.
author2 School of Chemical and Biomedical Engineering
author_facet School of Chemical and Biomedical Engineering
Ma, Yunqiao
Zydney, Andrew L.
Chew, Jia Wei
format Article
author Ma, Yunqiao
Zydney, Andrew L.
Chew, Jia Wei
author_sort Ma, Yunqiao
title Membrane fouling by lysozyme: effect of local interaction
title_short Membrane fouling by lysozyme: effect of local interaction
title_full Membrane fouling by lysozyme: effect of local interaction
title_fullStr Membrane fouling by lysozyme: effect of local interaction
title_full_unstemmed Membrane fouling by lysozyme: effect of local interaction
title_sort membrane fouling by lysozyme: effect of local interaction
publishDate 2022
url https://hdl.handle.net/10356/159312
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