Molecular Dynamics Simulations and in silico Analysis of Supramolecular Self-assembled Structures

In this contribution, we summarize the results that we have attained throughout the implementation of the SupraChemLab project (running from 2015 to 2020). Herein, we have focused on molecular dynamics simulations and in silico analysis of the supra-molecular structures and systems (such as water channels, biomembranes, and polyplexes). Molecular dynamics simulations were performed using dedicated professional software packages, i.e. GROMACS and YASARA. Computational outcomes revealed valuable insights concerning the supra-molecular self-assembled systems.