Understanding biased diffusion for peptide adsorption on uncharged solid surfaces that strongly interact with water molecules

Significance Statement

Proteins are important actors within a cell, therefore, necessary for all lives on earth. Proteins are responsible for building our bodies, transmitting signals and play a key role in the human immune system. In addition, proteins are important in the production of a number of products especially in the dairy, bakery, and meat industries. Protein deposition and aggregation, which a common phenomenon can result in challenging issues in the industry. In the dairy industry, for instance, protein fouling in heat exchangers can lead to significant energy loss, high operational cost, and even serious food safety problems.
Studies on the structure of proteins have shown that changing the pH, ion strength with additional Ca2+ or S2- ion, surface chemistry with varying forms of polymers under varying fluid conditions, for instance, impinging jet flow as well as turbulent flow, would affect the process of adsorption. Experimental analyses have also demonstrated that acidic amino acid residues possess strong affinity to the surface and can provide a contribution to adsorption.
Considering that, it is challenging to get localized and dynamic experimental data, whether the protein deposit results from discrete unfold protein or even the segregated mixture is not clear. The fundamental understanding of the protein adsorption mechanisms is incomplete.
In the past years, researchers have embarked on computer simulations. They have focused on molecular simulations of protein adsorption and have identified interaction potentials between different parts in the peptide and the surface. Unfortunately, most of these studies have focused on the lockdown phase, while only a few can be identified for the phases before locking down, that ought to be critical for understating the key factors that lead to protein diffusion towards the surface.
Researchers from Soochow University (China), Prof. Xiao Dong Chen, Prof. Jie Xiao, and Ms. Ruosang Qiu (currently a PhD student at Monash University, Australia), developed simulation models as well as quantitative analysis models that could answer the scientific questions in the analysis of peptide adsorption on a water interacting uncharged solid surface. This study resorted to a unique mesoscale modelling method. Their work is published in journal, Colloids and Surfaces A: Physicochemical and Engineering Aspects.
The authors developed a new coarse-grained model that coupled the MARTINI force field and Lattice Monte Carlo Bond Fluctuation model to simulate peptide adsorption onto strongly water interacting uncharged surfaces. By resorting to this model, they then proposed a new mechanism for the biased diffusion phenomena: the net attractive forces that pull beads initially situated beyond the reach of the substrate surface interaction towards the surface, are LJ forces initiated by the water layers. The forces could become one order of magnitude larger than electrostatic forces.
The coarse-grained lattice model has inherent limitations such as implicit bond interactions and restricted bead locations. However, the developed model could predict successfully the biased diffusion phenomenon while quantitative analyses on force partitioning could support the mechanism highlighted in the current study.
The mesoscale coarse-grained model developed in their study will be expected to be a useful tool in the future to investigate protein adsorption beyond the case where only one short peptide is considered. It will be especially useful for the in-depth fundamental understanding of protein fouling, and help identify effective anti-fouling strategies for the dairy industry.

Further understanding of the biased diffusion for peptide adsorption on uncharged solid surfaces that strongly interact with water molecules. Advances in Engineering

About the author

Prof. Xiao Dong Chen has been the Soochow University Distinguished Professor and Head of Chemical and Environmental Engineering since 2013. He obtained a BE in Engineering Mechanics from Tsinghua University (1987) in Beijing; a PhD in Chemical and Process Engineering from Canterbury University in New Zealand (1991); and a MSc in Applied Mathematics from University of New South Wales in Australia (2014).

He is an Editor of Trends in Food Science and Technology (Elsevier) and the founding editor of International Journal of Food Engineering. Among many awards that he has received in his career, in 2015, he was given the Lifetime Achievement Award at the 12th International Congress of Engineering and Foods (Quebec, Canada), held once every 4 years since 1976.

He is an Elected Fellow of Royal Society of New Zealand since 2001; an Elected Fellow of Australian Academy of Technological Sciences and Engineering since 2007. He is also a Fellow of IChemE (UK) and is a Senior Member of AIChE (USA). Most recently, he was awarded the university’s very first Docteur Honoris Causa in the 167 Year of the history of Agrocampus Ouest (France). Formerly and sequentially he held a Chair Professor at University of Auckland (New Zealand), a Chair Professor at Monash University (Australia), a Chair Professor at Xiamen University (China).

By 2017, he has published over 520 refereed journal articles and more than 230 conference papers. He has delivered over 50 Plenary/Keynote/Invited Lectures worldwide. Published 3 books (the most recent one being Modelling Drying Processes – A Reaction Engineering Approach published by Cambridge University Press, 2013), authored or co-authored 22 book chapters and over 50 reports on industrial consulting projects. He has recently been appointed as Adjunct Professor at School of Biology and Basic Medical Science at Soochow University (2016). In addition, he has remained as the Adjunct Professors at Xiamen University and Monash University. In addition, he is an Honorary Professor at the University of Auckland. He is an enthusiast of pop music, painting and applying chemical engineering science to analyse social behaviours.

About the author

Dr. Jie Xiao is a Jiangsu Professor, Deputy Head of School of Chemical and Environmental Engineering at Soochow University, Suzhou, China. He received his BS degree in Industrial Automation (2001) and MS degree in Control Science and Engineering (2004) from Zhejiang University, Hangzhou, China. In 2010, he got his PhD degree in Chemical Engineering from Wayne State University, Detroit, MI, USA. Before joining Soochow University, he was a postdoctoral research associate at Washington State University for two years.
Dr. Xiao’s research field is multiscale systems science and engineering with applied studies in spray drying systems, heat exchanger fouling and cleaning, functional coatings, and bio-inspired chemical engineering. He has published more than 40 refereed journal papers, 10 conference papers, and 2 book chapters. Among them, thirteen first-author or corresponding-author papers were published in TOP 3 Chemical Engineering journals, including 7 AIChE Journal papers.

He has delivered more than 70 talks at world-leading Chemical Engineering conferences and universities, including 1 distinguished guest seminar at Monash University, 2 keynote talks, and 13 invited talks. As one of the 16 awardees nationally, Dr. Xiao was selected in the prestigious 2016 Australia China Young Scientists Exchange Program supported by the Australian Academy of Technology and Engineering and the Ministry of Science and Technology of China.

He has also been recognised by the American Institute of Chemical Engineers (AIChE) as an Elected Senior Member (2014) and has been selected by the Jiangsu Provincial Government, China as the Highest Level Talent for Innovation (2014) and the Key Personnel in an Innovation Team (2013). He is a youth council member of the Chinese Society of Particuology and a selected member in the Process Modeling and Simulation Division of the Chemical Industry and Engineering Society of China. In 2012, he was awarded Jiangsu Professor (Provincial Distinguished Professor Program) by the Jiangsu Provincial Ministry of Education and High-level professional talent in Suzhou by Suzhou Municipal Government, China.

About the author

Miss Ruosang Qiu is a PhD student in Chemical Engineering, Monash University, Australia. She got her BE degree in Bioengineering (2013), BA degree in Economics (2013) and ME degree in Biochemical Engineering (2016) from Xiamen University, Xiamen, Fujian, P.R. China.
She was awarded as the Outstanding Graduate in 2013 and 2016. Miss Qiu’s main research areas are the multiscale simulations of protein fouling on solid surface and graphene-based-membrane desalination process.

In the protein fouling area, she has published one refereed journal article and one refereed conference paper as the first author by now. Two papers are about single peptide’s adsorption process and multiple peptides’ aggregation process, respectively. Another paper that further discusses the aggregation and adsorption processes of multiple peptides is now under preparation. Apart from computational simulation in chemical engineering area, Miss Ruosang Qiu is also interested in the wet-lab biosensor designing and optimizing, and dry-lab software development in synthetic biology area.


Ruosang Qiu, Jie Xiao, Xiao Dong Chen. Further understanding of the biased diffusion for peptide adsorption on uncharged solid surfaces that strongly interact with water molecules. Colloids and Surfaces A: Physicochemical. Eng. Aspects, volume 518 (2017), pages 197–207.


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