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Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

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Achieving Chemical Accuracy in Cyclodextrin Host-Guest Binding via Integrative Atomistic Modelling.

Xiaohui Wang¹, Linqiong Qiu², Hongyu Wang¹

¹Faculty of Synthetic Biology, Shenzhen University of Advanced Technology, Shenzhen, 518107, China.

Advanced Science (Weinheim, Baden-Wurttemberg, Germany)

|December 14, 2025

Summary

Accurate modeling of cyclodextrin (CD) host-guest systems is challenging. This study presents an integrative computational protocol for fast and accurate binding strength calculations, improving supramolecular chemistry predictions.

Keywords:

binding Mode cyclodextrin force field development host‐guest chemistry nonequilibrium fast switching

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Area of Science:

Supramolecular Chemistry
Computational Chemistry
Chemical Physics

Background:

Cyclodextrins (CDs) are versatile amphiphilic hosts with broad applications.
Accurate computational modeling of CD host-guest interactions remains a significant challenge.
Existing methods struggle with complex dynamics and flexible CDs like gamma-CD.

Purpose of the Study:

To develop and validate an integrative computational protocol for accurate CD host-guest binding strength calculation.
To address limitations of conventional force fields in modeling flexible CDs.
To enable high-throughput screening and rational design of macrocyclic host systems.

Main Methods:

Integrative computational protocol combining force-field recalibration, enhanced sampling, and nonequilibrium methods.
Work convolution algorithm and finite-size corrections for accurate free energy calculations.
Energy decomposition analysis to identify binding driving forces.

Main Results:

The protocol accurately and rapidly calculates binding strengths for 222 CD host-guest systems.
Unbiased capture of CD dynamics and multi-modal coordination patterns.
Consistent accuracy across diverse systems, outperforming conventional force fields for flexible CDs.

Conclusions:

The developed protocol offers a robust solution for accurate and efficient modeling of cyclodextrin host-guest complexes.
It overcomes limitations of traditional methods, particularly for flexible macrocycles.
Enables new avenues for high-throughput screening and rational design in host-guest chemistry.