Multiscale modeling and simulations of protein adsorption: progresses and perspectives

• Published in: Current opinion in colloid & interface science Vol. 41; pp. 74 - 85
• Main Authors: Quan, Xuebo, Liu, Jie, Zhou, Jian
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2019
• Subjects: Molecular simulation; Protein adsorption; Protein adsorption resistance; Protein conformation; Protein orientation; Molecular simulation; Protein orientation; Protein adsorption resistance; Protein adsorption; Protein conformation
• ISSN: 1359-0294; 1879-0399
• DOI: 10.1016/j.cocis.2018.12.004

Protein adsorption, which shows wide prospects in many practical applications such as biosensors, biofuel cells, and biomaterials, has long been identified as a very complex problem in interface science. Here, we present a review on the multiscale modeling and simulation methods of protein adsorption on surfaces with different properties. First, various simulation algorithms (replica exchange, metadynamics, TIGER2A, and PSOVina) and protein models (colloidal, coarse-grained, and all-atom models) are introduced. Then, recent molecular simulation progresses about protein adsorption on different material surfaces (such as charged, hydrophobic, hydrophilic, and responsive surfaces) are retrospected. It has been demonstrated that the adsorption orientation of proteins on charged surfaces and hydrophobic surfaces can be controlled by the electrical dipole and the hydrophobic dipole of proteins, respectively. Superhydrophilic zwitterionic surfaces can resist protein adsorption because of the strong hydration. Under the stimuli of external conditions, the surface properties of materials can be modulated, and thus, the adsorption/desorption of proteins on responsive surfaces can be controlled. Finally, the future directions of molecular simulation study of protein adsorption are discussed. Protein adsorption behaviors on different surfaces probed by multiscale modeling and simulations. [Display omitted] •Protein adsorption shows wide prospects in many applications.•Common protein models and simulation methods adopted in molecular simulation of protein adsorption are reviewed.•Recent molecular simulation researches about protein adsorption on different surfaces are retrospected.•The future directions of protein adsorption studied by molecular simulation are suggested.