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• W4381715553 endingPage "6729" @default.
• W4381715553 startingPage "6716" @default.
• W4381715553 abstract "Mechanically-interlocked molecules (MIMs) are at the basis of artificial molecular machines and are attracting increasing interest for various applications, from catalysis to drug delivery and nanoelectronics. MIMs are composed of mechanically-interconnected molecular sub-parts that can move with respect to each other, imparting these systems innately dynamical behaviors and interesting stimuli-responsive properties. The rational design of MIMs with desired functionalities requires studying their dynamics at sub-molecular resolution and on relevant timescales, which is challenging experimentally and computationally. Here, we combine molecular dynamics and metadynamics simulations to reconstruct the thermodynamics and kinetics of different types of MIMs at atomistic resolution under different conditions. As representative case studies, we use rotaxanes and molecular shuttles substantially differing in structure, architecture, and dynamical behavior. Our computational approach provides results in agreement with the available experimental evidence and a direct demonstration of the critical effect of the solvent on the dynamics of the MIMs. At the same time, our simulations unveil key factors controlling the dynamics of these systems, providing submolecular-level insights into the mechanisms and kinetics of shuttling. Reconstruction of the free-energy profiles from the simulations reveals details of the conformations of macrocycles on the binding site that are difficult to access via routine experiments and precious for understanding the MIMs' behavior, while their decomposition in enthalpic and entropic contributions unveils the mechanisms and key transitions ruling the intermolecular movements between metastable states within them. The computational framework presented herein is flexible and can be used, in principle, to study a variety of mechanically-interlocked systems." @default.
• W4381715553 created "2023-06-24" @default.
• W4381715553 creator A5048652523 @default.
• W4381715553 creator A5053392661 @default.
• W4381715553 creator A5057948757 @default.
• W4381715553 creator A5061158708 @default.
• W4381715553 creator A5064969372 @default.
• W4381715553 creator A5078953822 @default.
• W4381715553 date "2023-01-01" @default.
• W4381715553 modified "2023-10-17" @default.
• W4381715553 title "Into the dynamics of rotaxanes at atomistic resolution" @default.
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• W4381715553 doi "https://doi.org/10.1039/d3sc01593a" @default.
• W4381715553 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37350834" @default.
• W4381715553 hasPublicationYear "2023" @default.

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