TY - JOUR
T1 - Molecular simulation of interaction between graphene doped with Iron and Coenzyme A
AU - López-Chávez, Ernesto
AU - García-Quiroz, Alberto
AU - Peña-Castañeda, Yesica A.
AU - Díaz-Góngora, José A.I.
AU - De Landa Castillo-Alvarado, Fray
N1 - Publisher Copyright:
© Materials Research Society 2019.
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
KW - Biomaterial
KW - Devices
KW - Electronic structure
KW - Fe
KW - Graphene
UR - http://www.scopus.com/inward/record.url?scp=85097824206&partnerID=8YFLogxK
U2 - 10.1557/adv.2019.459
DO - 10.1557/adv.2019.459
M3 - Artículo
AN - SCOPUS:85097824206
SN - 2059-8521
VL - 4
SP - 3523
EP - 3536
JO - MRS Advances
JF - MRS Advances
IS - 64
ER -