Current status of quantum chemical studies of cyclodextrin host–guest complexes
AH Mazurek, Ł Szeleszczuk - Molecules, 2022 - mdpi.com
This article aims to review the application of various quantum chemical methods (semi-
empirical, density functional theory (DFT), second order Møller–Plesset perturbation theory …
empirical, density functional theory (DFT), second order Møller–Plesset perturbation theory …
On the interactions of melatonin/β-cyclodextrin inclusion complex: A novel approach combining efficient semiempirical extended tight-binding (xTB) results with ab …
Melatonin (MT) is a molecule of paramount importance in all living organisms, due to its
presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal …
presence in many biological activities, such as circadian (sleep–wake cycle) and seasonal …
Assessment of sulfobutylether-beta-cyclodextrin as a promising Fluorometholone molecule container: DFT, Docking, Molecular dynamics and MM-PBSA free energy …
In the present work, the preferential binding mode of Fluorometholone (FLU) drug into the
nanopores of two cyclodexterins, b-cyclodextrin (b-CD) and sulfobutylether-b-cyclodextrin …
nanopores of two cyclodexterins, b-cyclodextrin (b-CD) and sulfobutylether-b-cyclodextrin …
Deformations of cyclodextrins and their influence to form inclusion compounds
JM Bautista‐Renedo… - … Journal of Quantum …, 2022 - Wiley Online Library
Deformations of the three most common cyclodextrins (,, and) were induced to form inclusion
compounds with sertraline and abacavir. The deformations were obtained from classical …
compounds with sertraline and abacavir. The deformations were obtained from classical …