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Molecular Simulation of Interaction between Graphene Doped with Iron and Coenzyme A

Published online by Cambridge University Press:  09 December 2019

Ernesto López-Chávez ,
Alberto García-Quiroz ,
Yesica A. Peña-Castañeda ,
José A. I. Díaz-Góngora  and
Fray de Landa Castillo-Alvarado
Ernesto López-Chávez
Affiliation:
Autonomous University of Mexico City. Fray Servando Teresa de Mier 92, Col. Obrera, Cuauhtémoc, México, City, C.P. 06080.
Alberto García-Quiroz
Affiliation:
Autonomous University of Mexico City. Fray Servando Teresa de Mier 92, Col. Obrera, Cuauhtémoc, México, City, C.P. 06080.
Yesica A. Peña-Castañeda*
Affiliation:
Autonomous University of Mexico City. Fray Servando Teresa de Mier 92, Col. Obrera, Cuauhtémoc, México, City, C.P. 06080.
José A. I. Díaz-Góngora
Affiliation:
Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada del Instituto Politécnico Nacional, Unidad Legaria. Calzada Legaria No. 694 Col. Irrigación, Del. Miguel Hidalgo, Mexico City, C.P. 11500.
Fray de Landa Castillo-Alvarado
Affiliation:
Escuela Superior de Física y Matemáticas del Instituto Politécnico Nacional. Edificio 9 de la Unidad Profesional Adolfo López Mateos, Col. Lindavista, Del. Gustavo A. Madero, Mexico City, C.P 07030.
*
*(Email: yesica.pena@uacm.edu.mx)
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Abstract

In recent years, modified graphene has been used in various biomedical applications due to its excellent properties that allow the development of devices capable of detecting macromolecules within the human organism, also for biomolecular analysis, discovery of biomarkers, bioimaging and target delivery. These applications involve interactions between enzymes, proteins, peptides, DNA, RNA, etc. and modified graphene, therefore the study and the theoretical and experimental investigation of these interactions is essential for the development of nanobio-technology. For example, many applications based on using modified graphene to detect macromolecules require studying the changes in the properties of doped graphene when interacting with macromolecules. In this work, DFT and molecular dynamics methods were used to obtain results of the changes in energy density of states of graphene doped with iron when it is made to interact with coenzyme A. Besides, we presented a study of molecular dynamics in order to determine the quantum factors that guide the interaction graphene-coenzyme A. The system was studied in aqueous medium which it was simulated by the dielectric constant of water. The results confirm that the methodology presented in this work can be used to theoretically detect various macromolecules.

Keywords

biomaterialdeviceselectronic structureFegraphene
Type
Articles
Information
MRS Advances , Volume 4 , Issue 64: International Materials Research Congress XXVIII , 2019 , pp. 3523 - 3536
Copyright
Copyright © Materials Research Society 2019 

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