Molecular Simulation of Interaction between Graphene Doped with Iron and Coenzyme A
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MRS Advances © 2019 Materials Research Society DOI: 10.1557/adv.2019.459
Molecular Simulation of Interaction between Graphene Doped with Iron and Coenzyme A Ernesto López-Cháveza, Alberto García-Quiroza, Yesica A. Peña-Castañedaa, José A. I. DíazGóngorab, Fray de Landa Castillo-Alvaradoc
a
Autonomous University of Mexico City. Fray Servando Teresa de Mier 92, Col. Obrera, Cuauhtémoc, México, City, C.P. 06080. b 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. c 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.
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.
INTRODUCTION The synthesis of new molecular structures for the manufacture of devices capable of detecting, encapsulating or transporting biomolecules inside the human organism has been a topic of interest in recent years [1-3] even when the biological
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treatment has been working since the begging of 20th century [4]. It has been reported that biofunctionalized nanoparticles have properties for this purpose. One of the molecular structures that have been studied for these purposes is modified graphene in the form of a nanoparticle due in part to advances in manipulating these structures at nano scales [5-7]. The molecular structure of graphene consists of a monola
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