All-atom multiscaling and new ensembles for dynamical nanoparticles

Abstract

Viruses and other nanoparticles have mixed microscopic/macroscopic character. Thus it is natural to develop an understanding of their dynamics via a multiscale analysis of the Liouville equation following prescriptions introduced for the study of Brownian motion. However, the internal dynamics of the atoms constituting a nanoparticle introduces conceptual and technical difficulties associated with a description involving both the atomistic and nanometer scale properties of these systems and the potential overcounting of degrees of freedom. To overcome these difficulties we introduce a "nanocanonical" ensemble method to facilitate the multiscale analysis of the all-atom Liouville equation. Our approach overcomes technical difficulties associated with the removal of secular behavior, which leads to Fokker-Planck-type equations. Our approach ensures removal of all secular behavior in the N-atom probability density and not just that of a reduced distribution. Being based on a calibrated interatomic force field, our method has the potential to yield parameter-free universal models for nanoparticle dynamics including viral migration in complex media and viral phase transitions and disassembly.