Cancer remains a significant risk to human health. Nanomedicine is a new multidisciplinary
field that is garnering a lot of interest and investigation. Nanomedicine shows great potential …

Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Peptide inhibitors against the SARS-CoV-2 coronavirus, currently causing a worldwide
pandemic, are designed and simulated. The inhibitors are mostly formed by two sequential …

Histidine, a versatile proteinogenic amino acid, plays a broad range of roles in all living
organisms and behaves as a key mediator of the interactions of biomolecules with inorganic …

In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …

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

Fluorescent organic nanoparticles (FONs) are a large family of nanostructures constituted by
organic components that emit light in different spectral regions upon excitation, due to the …

In the last decades, nanoparticles (NPs) have been assembled into clusters, low-
dimensional superstructures, crystallites, and bulk materials. Typically, the self-assembly …

Despite its high potential, PD-L1 expressed by tumors has not been successfully utilized as
a biomarker for estimating treatment responses to immunotherapy. Circulating tumor cells …

β-Hairpin peptides present great potential as antagonists against β-sheet-rich protein
surfaces, of which wide and flat geometries are typically “undruggable” with small …