ReviewMolecules (Basel, Switzerland)2022
Current Status of Quantum Chemical Studies of Cyclodextrin Host-Guest Complexes.
Review in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed.
- Cyclodextrins as Chiral Selectors in Capillary Electrophoresis-Recent Developments in Understanding Analyte Complexation and Applications in Pharmaceutical Analysis.Electrophoresis · 2026Review
- Cyclodextrin-Grafted Polysaccharides as Sustainable Platforms for Biomedical and Environmental Applications.International journal of molecular sciences · 2026Review
- Bioengineering Insights into Orientation and Structural Stability of Phenyl Methyl Thiazole Derivative with β-Cyclodextrin Through Computational Modeling.Bioengineering (Basel, Switzerland) · 2026Article
- Computer-Based Design to Improve Bacillus thuringiensis Chitinase for Industrial Applications.ChemistryOpen · 2026Article
- Molecular dynamics study of host-guest interactions between anticancer drugs and Cucurbit[8]uril nanocontainer.Scientific reports · 2025Article
- Conformational landscape of β-cyclodextrin: a computational resource for host-guest modeling in supramolecular systems.Journal of computer-aided molecular design · 2025Article
- Cyclodextrins, Surfactants and Their Inclusion Complexes.Molecules (Basel, Switzerland) · 2025Review
- Evaluation of the efficiency of cyclodextrin polymers as sustainable sampling material for catching palytoxin-like compounds in seawater.Mikrochimica acta · 2025Article
- Complexes of Fat-Soluble Vitamins with Cyclodextrins.International journal of molecular sciences · 2025Review
- Theoretical insight and molecular recognition of fluconazole molecularly imprinted polymers: a combined computational and experimental analysis.RSC advances · 2025Article
- Molecular Recognition and Chiral Discrimination from NMR and Multi-Scale Simulations.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Article
- Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.International journal of molecular sciences · 2025Review
- Kinetic and Structural Insights into β-Cyclodextrin Complexation with Asparagine Enantiomers: An Experimental and Theoretical Study.Molecules (Basel, Switzerland) · 2025Article
- Fluvoxamine: First comprehensive insights into its molecular characteristics and inclusion complexation with β-cyclodextrin.Journal of pharmaceutical analysis · 2025Article
- Cyclodextrins: Advances in Chemistry, Toxicology, and Multifaceted Applications.Molecules (Basel, Switzerland) · 2024Review
- Review of Applications of β-Cyclodextrin as a Chiral Selector for Effective Enantioseparation.International journal of molecular sciences · 2024Review
- Theoretical Investigations on Free Energy of Binding Cilostazol with Different Cyclodextrins as Complex for Selective PDE3 Inhibition.Molecules (Basel, Switzerland) · 2024Article
- A Review of Machine Learning and QSAR/QSPR Predictions for Complexes of Organic Molecules with Cyclodextrins.Molecules (Basel, Switzerland) · 2024Review
- Advantages of Induced Circular Dichroism Spectroscopy for Qualitative and Quantitative Analysis of Solution-Phase Cyclodextrin Host-Guest Complexes.International journal of molecular sciences · 2023Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
This article aims to review the application of various quantum chemical methods (semi-empirical, density functional theory (DFT), second order Møller-Plesset perturbation theory (MP2)) in the studies of cyclodextrin host-guest complexes. The details of applied approaches such as functionals, basis sets, dispersion corrections or solvent treatment methods are analyzed, pointing to the best possible options for such theoretical studies. Apart from reviewing the ways that the computations are usually performed, the reasons for such studies are presented and discussed. The successful applications of theoretical calculations are not limited to the determination of stable conformations but also include the prediction of thermodynamic properties as well as UV-Vis, IR, and NMR spectra. It has been shown that quantum chemical calculations, when applied to the studies of CD complexes, can provide results unobtainable by any other methods, both experimental and computational.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.