Functional nanomaterials as nanodrugs based on the self‐assembly of inorganics,
polymers, and biomolecules have showed wide applications in biomedicine and tissue …

With the flourishing development of material simulation methods (quantum chemistry
methods, molecular dynamics, Monte Carlo, phase field, etc.), extensive adoption of …

Density functional theory (DFT) calculations and molecular dynamic (MD) simulations were
accomplished to comprehend the nature of the interactions between 5-fluorouracil (FU)/6 …

Drug delivery systems, which use components at the nanoscale level as diagnostic tools or
to release therapeutic drugs to particular target areas in a regulated manner, are a fast …

Smart implementation of novel advanced nanomaterials is the key for the solution of many
complex problems of modern science. In recent years, there has been a great interest in the …

To minimize the side effects of chemotherapeutic drugs and enhance the effectiveness of
cancer treatment, it is necessary to find a suitable drug delivery carrier for anticancer drugs …

Protecting surfaces from biofilm formation presents a significant challenge in the biomedical
field. The utilization of antimicrobial component-conjugated nanoparticles is becoming an …

In this work, the ability of B12N12 fullerene-like nanoclusters as a drug carrier for isoniazid
anti-tuberculosis drug has been studied by DFT methods. Binding energies in both gas and …

First-principles calculations based on DFT have been carried out to investigate the
adsorption behavior of cisplatin (CP) drug on the pristine BN (PBN), Al-doped BN (AlBN) …

Globally, cancer is the most common cause of mortality among all deadly diseases. As a
result, a nanotechnology-based drug delivery system is used to improve the efficacy of …