article · Scientific Reports
In this study, five distinct types of graphene quantum dots (GQDs) which included pristine graphene and three types of triangular cuts which had both armchair and zigzag ends and two types of hexagonal cuts which had both armchair and zigzag ends. Density functional theory (DFT) with the B3LYP/6-31G(d, p) method was used to determine total dipole moment (TDM) values and to analyze HOMO-LUMO energy gaps and molecular electrostatic potential (MESP) and the vibrational spectra of the researched models. The study utilized quantum theory of atoms in molecules (QTAIM) analysis to assess the bonding relationships between the atoms. The results demonstrate that the modified GQDs can bind with two aspartic acid residues to create stable complexes. The study demonstrates that modified GQDs can function as potential candidates for use as HIV-1 protease inhibitors.
This page summarises published work. The authoritative version sits with the publisher.
DOI: 10.1038/s41598-026-48709-7
Is something wrong with this record? Report it or request removal.
Discussion
Have you built on this work, tried to replicate it, or seen it applied in practice? Share what you know. Verified researchers and MARATTO™ domain experts can open a discussion, and any member can reply. Contributions are reviewed before they appear.
No discussion yet. Open the first thread.
New to MARATTO™? Create a free account.
