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

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

SUBMITTER: Wang X 

PROVIDER: S-EPMC12915143 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature