期刊
FRONTIERS IN MOLECULAR BIOSCIENCES
卷 9, 期 -, 页码 -出版社
FRONTIERS MEDIA SA
DOI: 10.3389/fmolb.2022.1006525
关键词
acoustic wave biosensor; surface functionalization; molecular dynamics; Brownian dynamics; binding affinity; streptadivin-biotin assemblies
资金
- CINECA award under the ISCRA initiative
- Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences
- United States Department of Energy [CNMS2020-B-00433]
- Office of Science of the United States Department of Energy [DE-AC02-05CH11231]
This study presents a rationally designed gold-functionalized surface capable of capturing a target protein using the biotin-streptavidin pair. Through multiscale simulations and experimental comparisons, they found a specific mechanism and provided guidelines for designing biosensors with enhanced sensitivity.
A rationally designed gold-functionalized surface capable of capturing a target protein is presented using the biotin-streptavidin pair as a proof-of-concept. We carried out multiscale simulations to shed light on the binding mechanism of streptavidin on four differently biotinylated surfaces. Brownian Dynamics simulations were used to reveal the preferred initial orientation of streptavidin over the surfaces, whereas classical molecular dynamics was used to refine the binding poses and to investigate the fundamental forces involved in binding, and the binding kinetics. We assessed the binding events and the stability of the streptavidin attachment through a quartz crystal microbalance with dissipation monitoring (QCM-D). The sensing element comprises of biotinylated polyethylene glycol chains grafted on the sensor's gold surface via thiol-Au chemistry. Finally, we compared the results from experiments and simulations. We found that the confined biotin moieties can specifically capture streptavidin from the liquid phase and provide guidelines on how to exploit the microscopic parameters obtained from simulations to guide the design of further biosensors with enhanced sensitivity.
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