"Virtual microscopes" freely accessible, thanks to USI’s contribution

Molecular dynamics simulations represent an increasingly important cornerstone of modern scientific research, thanks to their unparalleled ability to meticulously describe fundamental aspects of complex systems. It is not a coincidence that nowadays molecular simulations are considered a "virtual microscope" from which admire and examine biological processes, as well as confirm through "computational assays" innovative hypotheses which provide the basis for designing new experiments. This was made possible by the continuous efforts in developing more efficient algorithms and the exponential growth of computing power. Prof. Vittorio Limongelli and Prof. Michele Parrinello of the Institute of Computational Science (ICS) at USI, together with other colleagues, members of the Plumed consortium, recently published on Nature Methods "PLUMED-NEST" ( www.nature.com/articles/s41592-019-0506-8 ), the first public repository that allows free access to protocols and models of these "assays" at virtual microscope. This project is based on a technology originally developed at USI that is now spread worldwide. PLUMED-NEST gives the opportunity to learn new computational methods and protocols developed in the field of enhanced sampling molecular dynamics simulations. Users not only have access to algorithms, but they are also able to download input files and data necessary to reproduce the results published on peer-reviewed, high-impact international scientific journals of chemistry, physics, material science and biology.