Toward molecular-resolved mesoscale simulations of biological soft matter coupling particles and fields with molecular dynamics

by Michele Cascella (Department of Chemistry, and Hylleraas Centre for Quantum Molecular Sciences University of Oslo, Norway)

Wednesday 19 Dec 2018, 15:00 → 16:00 Europe/Rome

Aula Cortini (Dip. di Fisica - Edificio E. Fermi)

The hybrid particle-field with molecular dynamics (hPF-MD) is a newly-established methodology based on density-functional potentials for the simulations of molecular systems. Thanks to its low computational costs, hPF-MD is capable of treating large-scale soft matter systems using relatively small high-performance architectures. Very recently, we have proposed an extension of the theory to treat explicitly polyelectrolytes both in a homogeneous and non- homogeneous dielectrics. This is a crucial ingredient to expand the application range of hPF-MD from simpler polymers to biological systems, which are characterized by a strong polar/ionic character.