Solid-State Conformational Flexibility at Work: Zipping and Unzipping within a Cyclic Peptoid Single Crystal.

Alessandra MeliEleonora MacediFrancesco De RiccardisVincent J Smith Leonard J Barbour Irene Izzo Consiglia Tedesco

Published in: Angewandte Chemie (International ed. in English) (2016)

A peptidomimetic compound undergoes a reversible single-crystal-to-single-crystal transformation upon guest release/uptake with the transformation involving a drastic conformational change. The extensive and reversible alteration in the solid state is connected to the formation of an unprecedented "CH-π zipper" which can reversibly open and close (through the formation of CH-π interactions), thus allowing for guest sensing.

Keyphrases

solid state
molecular dynamics
single molecule
molecular dynamics simulations
room temperature