Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

Collagen amino acids play a pivotal role as essential building blocks within diverse biological structures. Exploring their interactions with composite materials holds the potential to yield significant implications across domains such as materials science and bioengineering. The present study is dedicated to the theoretical exploration of how collagen amino acids, namely glycine (Gly), hydroxyproline (Hyp), and proline (Pro), bind to a composite material comprising boron-nickel encapsulated graphene incorporated with poly(3,4ethylenedioxythiophene). This investigation leverages density functional theory (DFT) calculations in conjunction with molecular dynamics (MD) simulations to delve into the intricate dynamics of these interactions. The analysis of electronic properties reveals a slight reduction in the energy gap of the systems after interacting with the surface, indicating high reactivity of the complexes. Among the amino acids, Gly@BNiGP-PD exhibits the highest reactivity and possesses the most favorable electronic properties. Adsorption studies demonstrate strong adsorption of Gly to the composite, with an adsorption energy of -0.0233 eV. Conversely, Hyp and Pro exhibit poor adsorptive behavior, with adsorption energies of 191.7863 eV and 116.6279 eV, respectively. These findings align with the sensor response mechanism of detection, including parameters such as work function (ɸ), Fermi energy level (Ef), fraction of electron transfer (Delta N), and charge transfer (Qt).Moreover, Ab initio molecular dynamics simulations indicate a stable configuration for Gly@BNiGP-PD, with an initial total energy of 245.815 and a slight increase to a final energy of 246.690, resulting in an average and standard deviation of 246.653 +/- 0.086. Comparatively, other studied systems show less stable configurations. The results of this study highlight the effective binding of Gly to BNi-doped graphene-poly(3,4-ethylenediooxythiophene) composite, while Hyp and Pro demonstrate poor adsorption and binding abilities. These findings provide valuable insights into the interactions between collagen amino acids and the composite material, contributing to a deeper understanding of their potential applications in various fields such as materials science and bioengineering, specifically biosensor, biomarker and drug delivery.

Automated summary

This study explores the interactions between collagen amino acids and composite materials, finding that glycine exhibits the highest adsorption and binding abilities, while hydroxyproline and proline show poor adsorptive behavior. These findings provide valuable insights into the interactions and potential applications in various fields.