@article{a7b4bb558cc5498bb2f6fe8543158443,
title = "Molecular dynamics study on membrane fouling by oppositely charged proteins",
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.",
author = "Yunqiao Ma and Zydney, {Andrew L.} and Rong Wang and Chew, {Jia Wei}",
note = "Funding Information: A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Individual Research Grant (IRG) Program, Grant/Award Number: A2083c0049; A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Pharma Innovation Programme Singapore (PIPS) Program, Grant/Award Number: A20B3a0070; National Supercomputing Centre, Singapore, Grant/Award Number: Nil; Singapore GSK (GlaxoSmithKline) & EDB (Economic Development Board, Singapore) Trust Fund; Singapore Ministry of Education Academic Research Tier 1 Grant, Grant/Award Number: 2019‐T1‐002‐065; RG100/19; Singapore Ministry of Education Academic Research Tier 2 Grant, Grant/Award Number: MOE‐MOET2EP10120‐0001 Funding information Funding Information: This study 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 Program Singapore (PIPS) program (A20B3a0070), A*STAR (Singapore) Advanced Manufacturing and Engineering (AME) under its Individual Research Grant (IRG) program (A2083c0049), the Singapore Ministry of Education Tier 1 Grant (2019‐T1‐002‐065; RG100/19) and the Singapore Ministry of Education Tier 2 Grant (MOE‐MOET2EP10120‐0001). The computations were fully performed on the resources of the National Supercomputing Centre, Singapore ( https://www.nscc.sg ). Publisher Copyright: {\textcopyright} 2021 American Institute of Chemical Engineers.",
year = "2021",
month = oct,
doi = "10.1002/aic.17335",
language = "English (US)",
volume = "67",
journal = "AIChE Journal",
issn = "0001-1541",
publisher = "American Institute of Chemical Engineers",
number = "10",
}