Density Functional Theory (DFT) Study of Molecularly Imprinted Polymer (MIP) Methacrylic Acid (MAA) with D-Glucose

2nd Materials Research Society of Indonesia Meeting

Wungu, T.D.K.^1,2 ; Marsha, S.E.^1 ; Widayani^1 ; Suprijadi^1,2

Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesa 10, Bandung

40132, Indonesia^1

Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Jl. Ganesa 10, Bandung

40132, Indonesia^2

关键词: Basis sets;    Biosensing;    D-glucose;    Gaussian 09;    Glucose level;    Methacrylic acids;    Molecularly Imprinted Polymer;    Mulliken population analysis;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/214/1/012004/pdf
DOI  :  10.1088/1757-899X/214/1/012004

来源: IOP

【 摘 要 】

In order to find an alternative biosensor material which enables to detect the glucose level, therefore in this study, the interaction between Methacrylic Acid (MAA) based Molecularly Imprinted Polymer (MIP) with D-Glucose is investigated using the Density Functional Theory (DFT). The aim of this study is to determine whether a molecule of the MAA can be functioned as a bio-sensing of glucose. In this calculation, the Gaussian 09 with B3LYP and 631+G(d) basis sets is used to calculate all electronic properties. It is found that the interaction between a molecule of MAA and a molecule of D-Glucose was observed through the shortened distance between the two molecules. The binding energy of MAA/D-glucose and the Mulliken population analysis are investigated for checking possible interaction. From analysis, the MAA based MIP can be used as a bio-sensing material.