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Title: Molecular dynamics study on membrane fouling by oppositely charged proteins
Authors: Ma, Yuanqiao
Zydney, Andrew L.
Wang, Rong
Chew, Jia Wei
Keywords: Engineering::Chemical engineering::Biochemical engineering
Engineering::Environmental engineering
Issue Date: 2021
Source: Ma, Y., Zydney, A. L., Wang, R. & Chew, J. W. (2021). Molecular dynamics study on membrane fouling by oppositely charged proteins. AIChE Journal, 67(10), e17335-.
Project: A2083c0049
Journal: AIChE Journal
Abstract: Membrane fouling continues to hamper the performance of membrane-filtration processes. A challenge with macromolecular foulants like proteins is that macroscopic characterizations, like net electrical charge, may be poorly correlated with membrane fouling. This necessitates a molecular-scale analysis of the local interactions. In this study, molecular dynamics simulations have been performed to understand the interactions between two similar-sized proteins with opposite overall charges (namely, lysozyme and α-lactalbumin) and a negative-charged membrane. Surprisingly, the protein–membrane distances and adsorption probabilities of both proteins are similar. Compared with the positive-charged lysozyme, the negative-charged α-lactalbumin exhibits (a) greater protein–membrane attractive interaction energy due to synergy among adsorption sites; (b) lower root-mean-squared deviations (RMSD); and (c) greater number of residues that show low root-mean-squared fluctuations (RMSF). These results indicate that local interactions are critical and thus highlight the pitfall of using the overall protein characteristics as predictors of membrane fouling.
ISSN: 0001-1541
DOI: 10.1002/aic.17335
Schools: School of Chemical and Biomedical Engineering 
Research Centres: Singapore Membrane Technology Centre 
Nanyang Environment and Water Research Institute 
Rights: © 2021 American Institute of Chemical Engineers. All rights reserved.
Fulltext Permission: none
Fulltext Availability: No Fulltext
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