Molecular dynamics simulations reveal concentration-dependent blockage of graphene quantum dots to water channel protein openings

A study utilizing molecular dynamics simulations has examined the interactions of graphene quantum dots (GQDs) and graphene oxide quantum dots (GOQDs) with aquaporin-1 (AQP1) water channel proteins to assess their potential biological impact. The findings reveal that GQDs can adhere to and block the openings of AQP1 channels, a phenomenon that increases with higher GQD concentrations. This blockage is primarily driven by hydrophobic interactions between the GQDs and the loop regions near the channel openings. GOQDs exhibit a lower tendency for such blockage due to their hydrophilic oxidation groups. The study highlights the potential toxicity of GQDs in biological systems and suggests that functionalization of GQDs with oxidation groups could mitigate these effects, offering insights into the safer design of nanomaterials for biomedical applications.

For more details, please continue reading the full article under the following link:

https://www.nature.com/articles/s41598-024-77592-3


In general, if you enjoy reading this kind of scientific news articles, I am always keen to connect with fellow researchers in materials science, including the possibility to discuss about any potential interest in the Materials Square cloud-based online platform ( www.matsq.com ), designed for streamlining the execution of materials and molecular modelling simulations!

The Materials Square platform in fact provides extensive web-based functionalities for computational chemistry/materials research and training/education purposes, as detailed also in the following PDF brochure: https://www.materialssquare.com/wp-content/uploads/Materials_Square_Brochure_2022-compressed_1674181754.pdf

Many thanks for your interest and consideration,

Dr. Gabriele Mogni
Technical Consultant and EU Representative of Virtual Lab Inc., the parent company of the Materials Square platform
Website: Home | Virtual Lab Inc.
Email: gabriele@simulation.re.kr

#materials #materialsscience #materialsengineering #computationalchemistry #modelling #chemistry #researchanddevelopment #research #MaterialsSquare #ComputationalChemistry #Tutorial #DFT #simulationsoftware #simulation