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)
→
Europe/Rome
Aula Cortini (Dip. di Fisica - Edificio E. Fermi)
Aula Cortini
Dip. di Fisica - Edificio E. Fermi
Description
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.