The project

Synthetic Supramolecular Materials, represent the ideal substrate to recreate the dynamic, responsive and functional character of living materials (Aida2012, Ogi2014, Merindol2017) Formed by molecules that reversibly self-assemble into fibres, nanoparticle aggregates, micelles, droplets, etc., they exhibit properties such as stimuli-responsiveness, self-healing, structural control (Lehn2005, Huang2022), crucial in organo-electronics, medicine, molecular transport/delivery, catalysis, etc.

As in Nature, the self-organization and responsiveness of these synthetic materials are sensitive to concentration gradients. However, precise control over how these synthetic materials respond to external gradients is still lacking. 

This is where the SYSMAGRAD project begins...

Molecular simulations are key to reach detailed insight into the sub-molecular processes that govern these complex materials.

Molecular Dynamics (MD) has established as a pivotal technique, employed in a variety of studies from the sub-atomic, to the macromolecular scale.

However, computational and statistical limitations come across when one attempts the MD study of supramolecular materials coupled with chemical gradients...    

Innovative computational strategies are needed

The SYSMAGRAD project will use advanced molecular modeling to uncover the fundamental principles that govern supramolecular systems in dynamic concentration gradients.

We will:

• Develop computational protocols for simulating SMs under chemical gradients.

• Bridge microscopic physics/chemistry with supramolecular, collective  properties to design new responsive materials.

• Explore how precise modulation of solution gradients can control the self-assembly of new materials.