期刊
PLASMONICS
卷 17, 期 2, 页码 621-631出版社
SPRINGER
DOI: 10.1007/s11468-021-01548-w
关键词
Molecular dynamics; Step function; Surface plasmon resonance imaging; Numerical simulation
资金
- Natural Science Foundation of Beijing Municipality [4202053]
- Joint Project of BRC-BC (Biomedical Translational Engineering Research Center of BUCT-CJFH) [XK2020-15]
- National Natural Science Foundation of China [61971026, 81871505]
- Fundamental Research Funds for the Central Universities [BUCTRC201905]
The study proposes a simulation method based on step function to investigate molecular binding and dissociation processes, coupled with surface plasmon wave evanescent field. Experimental verification on human serum albumin was conducted to study the effects of various conditions on molecular dynamics binding characteristics. The optimized parameters obtained could improve experimental detection accuracy and reduce reaction reagents, making the established simulation and experimental methods a powerful tool for future molecular interaction analysis.
Molecular dynamics characteristics have important significance in studying the interaction between biomolecules, such as drug screening, environmental monitoring and evaluation of virus infectivity. In this work, a simulation method based on step function is proposed to study the molecular binding and dissociation processes, which is further coupled with surface plasmon wave evanescent field. A complete simulation model is established from biomolecular reaction to surface plasmon resonance (SPR) optical detection, which is consistent with the experimental process. Furthermore, experimental verification studies were carried out on human serum albumin (HSA), a marker of the urinary protein disease. The effects of microchannel size, liquid flow rate, molecular concentration, complex samples and other conditions on the molecular dynamics binding characteristics were studied under the conditions of antibody fixation and antigen-antibody binding reaction. Optimized parameters are obtained such as microchannel size and liquid flow rate, which can save reaction reagents reduce the experimental process and improve the experimental detection accuracy. Therefore, the established simulation and experimental methods include a complete process from biological information to optical information, which is expected to be a powerful tool for molecular interaction analysis in the future.
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