Simulation Reveals the Chameleonic Behavior of Macrocycles
Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, Mohit Tyagi, Duc Duy Vo, Roland Lindh, Jan Kihlberg
Abstract
level was fundamental to reproducing the experimental observations─standard state-of-the-art molecular mechanics force fields were insufficient. Our simulations correctly predicted the intramolecular interactions between side chains and the macrocycle and revealed an unprecedented solvent-induced conformational switch of the macrocyclic ring. Our results provide a platform for the rational, prospective design of molecular chameleons that adapt to the properties of the environment.
Topics & Concepts
Intramolecular forceSolvationChemistrySteric effectsMolecular dynamicsComputational chemistryNon-covalent interactionsMoleculeRing (chemistry)Molecular mechanicsAb initioChemical physicsHydrogen bondStereochemistryOrganic chemistryProtein Structure and DynamicsChemical Synthesis and AnalysisComputational Drug Discovery Methods