Recent Advances in Perovskite Single-Crystal Thin Film Optoelectronic Devices.

Among novel semiconductors, perovskites have gained significant attention due to their versatility, combining tunable optoelectronic properties with relatively easy fabrication processes. However, certain issues still hinder their widespread use, often related to the presence of defects and traps within the material. Beyond defect passivation in polycrystalline thin films, an alternative approach to enhancing material quality lies in the fabrication of single crystals.

SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations.

The trimeric spike (S) glycoprotein is the trojan horse and the stronghold of the severe acute respiratory syndrome coronaviruses. Although several structures of the S-protein have been solved, a complete understanding of all its functions is still lacking. Our multi-approach study, based on the combination of structural experimental data and quantum-chemical DFT calculations, led to identify a sequestration site for sodium, potassium and chloride ions within the central cavity of both the SARS-CoV-1 and SARS-CoV-2 spike proteins.

Potent and selective A adenosine receptor antagonists bearing aminoesters as heterobifunctional moieties.

A adenosine receptors were found to have a role in different pathological states, such as glaucoma, renal fibrosis, neuropathic pain and cancer. Consequently, it is important to utilize any molecular tool which could help to study these conditions. In the present study we continue our search for potent A adenosine receptor ligands which could be successively conjugated to other molecules with the aim of obtaining more potent ( allosteric ligand conjugation) or detectable ligands ( fluorescent molecule or biotin conjugation).

The Phe-Phe Motif for Peptide Self-Assembly in Nanomedicine.

Since its discovery, the Phe-Phe motif has gained in popularity as a minimalist building block to drive the self-assembly of short peptides and their analogues into nanostructures and hydrogels. Molecules based on the Phe-Phe motif have found a range of applications in nanomedicine, from drug delivery and biomaterials to new therapeutic paradigms. Here we discuss the various production methods for this class of compounds, and the characterization, nanomorphologies, and application of their self-assembled nanostructures.

Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps.

Over-expression of multidrug efflux pumps of the Resistance Nodulation Division (RND) protein super family counts among the main causes for microbial resistance against pharmaceuticals. Understanding the molecular basis of this process is one of the major challenges of modern biomedical research, involving a broad range of experimental and computational techniques. Here we review the current state of RND transporter investigation employing molecular dynamics simulations providing conformational samples of transporter components to obtain insights into the functional mechanism underlying efflux pump-mediated antibiotics resistance in Escherichia coli and Pseudomonas aeruginosa.