# Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin Complexes

## TL;DR

This review explains how molecular dynamics simulations help study cyclodextrin complexes and provides guidelines for their proper use.

## Contribution

The paper reviews how MD simulations uniquely contribute to understanding cyclodextrin complexes and offers practical guidance for their application.

## Key findings

- MD simulations provide unique insights into cyclodextrin complex behavior unattainable by other methods.
- The review discusses key factors like force fields and solvent treatment for accurate MD simulations of CD complexes.

## Abstract

Cyclodextrins (CDs) are highly respected for their ability to form inclusion complexes via host–guest noncovalent interactions and, thus, ensofance other molecular properties. Various molecular modeling methods have found their applications in the analysis of those complexes. However, as showed in this review, molecular dynamics (MD) simulations could provide the information unobtainable by any other means. It is therefore not surprising that published works on MD simulations used in this field have rapidly increased since the early 2010s. This review provides an overview of the successful applications of MD simulations in the studies on CD complexes. Information that is crucial for MD simulations, such as application of force fields, the length of the simulation, or solvent treatment method, are thoroughly discussed. Therefore, this work can serve as a guide to properly set up such calculations and analyze their results.