Into the dynamics of rotaxanes at atomistic resolution
Luigi Leanza, Claudio Perego, Luca Pesce, Matteo Salvalaglio, Max von Delius, Giovanni M. Pavan
Abstract
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.
Topics & Concepts
MetadynamicsMolecular dynamicsIntermolecular forceMolecular machineNanotechnologyChemistryComputer scienceComputational chemistryMoleculeMaterials scienceOrganic chemistrySupramolecular Chemistry and ComplexesLuminescence and Fluorescent MaterialsSupramolecular Self-Assembly in Materials