The effect of weak intermolecular interactions on the binding affinity between ligand-protein
complexes plays an important role in stabilizing a ligand at the interface of a protein …

Collision cross sections have been measured for a series of N-and C-methylated glycines
cationized by alkali ions using ion mobility methods. In all cases the measured cross …

A new chemosensor (NANH) based on naphthyl moiety was synthesized with good
selectivity and sensitivity towards Al 3+ ions via the inhibition by operating through dual …

Amantadine is a well-known drug for its treatment effect on Parkinson's disease and
influenza infection or hepatitis. Heteroatom doped fullerenes have been extensively …

The adequate determination and detection of explosive molecules is key to introducing
improvements in areas related to safety, whose progress depends on an adequate and …

The proper detection of drug molecules is key for applications that have an impact in several
fields, ranging from medical treatments to industrial applications. In case of illegal drugs …

We combined both density functional theory and classical molecular dynamics simulations
to investigate the molecular mechanisms governing hydrogen solvation in a total of 12 ionic …

The transition states (TSs) for several organic reactions (concerted Diels− Alder, 1, 2-H-atom
shift in ethyl radical, and H-atom transfers from methane and propene to methyl radical) …

Modeling electronic systems is an important application for quantum computers. In the
context of materials science, an important open problem is the computational description of …

The effectiveness of CO 2 absorption in ionic liquids (ILs) depends on the physical
properties of cations/anions of the IL and their influence on ion-ion and ion-CO 2 …