This article aims to review the application of various quantum chemical methods (semi-
empirical, density functional theory (DFT), second order Møller–Plesset perturbation theory …

Melatonin (MLT) is involved in many functions of the human body, mainly in sleeping-related
disorders. It also has anti-oxidant potential and has been proven very effective in the …

Hydrogen bonds (HB) s are the most abundant motifs in biological systems. They play a key
role in determining protein–ligand binding affinity and selectivity. We designed two …

In computational modelling of cyclodextrin (CD) host-guest binding, often only a single
binding mode is considered. However, due to the asymmetric feature of CD, the guest can …

Kinetic hydrate inhibitors (KHIs) have been used for over 25 years to prevent gas hydrate
formation in oil and gas production flow lines, but they are some of the most expensive …

A new theoretical approach was recently addressed to predict cyclodextrin host–guest
binding constants with the GFN2-xTB semiempirical quantum method. Within such a …

Chitosan (CTS) and collagen (Coll) are natural biomaterials that have been extensively
used in tissue engineering or wound healing applications, either separately or as composite …

Melatonin is a neurohormone that ameliorates many health conditions when it is
administered as a drug, but its drawbacks are its oral and intravenous fast release. To …

Computing equilibrium constants for cyclodextrin host–guest systems is challenging and
prohibitive, depending on the quantum method chosen. We propose applying a multi …

Binding constants for host-guest cyclodextrin systems have been estimated recently through
the small-cost GFN2-xTB semiempirical quantum method in a multi-equilibrium scope. This …