Immobilization of Amino Acids Leucine and Glycine on Polypyrrole for Biosensor Applications: A Density Functional Theory Study

被引：0

作者：

Dipojono, Hermawan K. ^{[1
]}

Safitri, Irma ^{[1
]}

Nugraha ^{[1
]}

Budi, Eko Mursito ^{[1
]}

Nuryanti ^{[1
]}

Saputro, Adhitya G. ^{[1
,2
]}

David, Melanie Y. ^{[2
,3
]}

Kasai, Hideaki ^{[1
,2
]}

机构：

[1] Inst Teknol Bandung, Engn Phys Res Grp, Fac Ind Technol, Lab Computat Mat Design & Quantum Engn, Bandung, Indonesia

[2] Osaka Univ, Div Precis Sci & Technol & Appl Phys, Suita, Osaka, Japan

[3] De La Salle Univ, Dept Phys, Coll Sci, Manila, Philippines

来源：

JOURNAL OF MATHEMATICAL AND FUNDAMENTAL SCIENCES | 2011年 / 43卷 / 02期

基金：

日本学术振兴会;

关键词：

adsorption; density functional theory; glycine; immobilization; leucine; polypyrrole;

D O I：

暂无

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Adsorption based on the immobilization of amino acids, i.e. leucine and glycine, on the surface of undoped polypyrrole (Ppy) is investigated. Calculations are done based on density functional theory using Gaussian03 software and applying GGA with 6-31G(d) basis set and exchange-correlation model of PBE (Perdew, Burke, Ernzerhof) level of theory. The energy of the Ppy doped with amino acids are minimized with respect to the orientation and distance of the amino acids to the Ppy. Neutral leucine carboxyl shows greater binding energy as compared to that other leucine configurations. It has adsorption energy of 0.25 eV at optimum distance of 2.2 angstrom from the surface of Ppy. As for the glycine, the zwitterionic carboxyl exhibits the strongest binding energy among other glycine configurations. It has adsorption energy of 0.76 eV at optimum distance of 1.7 angstrom from the surface of Ppy. The adsorption processes for both amino acids should proceed easily because the activation barriers are either absent or very small.

引用

页码：113 / 122

页数：10

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