ArticleAdvanced science (Weinheim, Baden-Wurttemberg, Germany)2026
Achieving Chemical Accuracy in Cyclodextrin Host-Guest Binding via Integrative Atomistic Modelling.
Article in Advanced science (Weinheim, Baden-Wurttemberg, Germany), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed.
- Structural Preferences and ADMET Regulation of Fluorinated Small-Molecule Drugs.ACS medicinal chemistry letters · 2026Article
- Comparative Assessment of Free Energy Computational Methods for Revealing the Interactions Driving PARP1 Selective Inhibition.Journal of chemical information and modeling · 2026Article
- Assessing Molecular Dynamics in Predicting Aptamer-Ligand Binding Thermodynamics: Insights from the OTA Binding Aptamers.Journal of chemical information and modeling · 2026Article
- γ-Cyclodextrin Metal-Organic Frameworks for Drug Delivery: Current Advances in Synthesis, Activation, Encapsulation and Applications.Pharmaceutics · 2026Review
- Recent Progress and Prospect in Studying Selective Inhibitors Toward Bromodomain Family Members.Molecules (Basel, Switzerland) · 2026Review
- Achieving Chemical Accuracy in Cyclodextrin Host-Guest Binding via Integrative Atomistic Modelling.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
Cyclodextrins are amphiphilic macromolecular containers that are particularly valuable in applications ranging from biomedicine to environmental science. Despite years of development of computational techniques for cyclodextrin host-guest coordination, accurate modelling of these supramolecular systems remains challenging. In this work, an integrative computational technique is presented to solve this problem. The protocol integrates a force-field recalibration procedure, equilibrium enhanced sampling, nonequilibrium Hamiltonian switching, a work convolution algorithm, a series of finite-size corrections, and energy decomposition analysis. A large-scale survey of 222 CD host-guest systems is performed to demonstrate that the protocol enables the fast calculation of cyclodextrin host-guest binding strength without compromise in accuracy, an unbiased capture of cyclodextrin dynamics in the free CD, and the multi-modal behavior of the coordination patterns, and further the identification of the physicochemical driving force stabilizing host-guest complexes. Especially, the protocol consistently provides accurate results for various systems while conventional transferable force fields systematically fail for larger and more flexible 𝛾-CD. It thus opens new opportunities for high-throughput screening and rational design across diverse macrocyclic host families.
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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.