Lipid nanoparticles (LNPs) have revolutionized the field of drug delivery through their
applications in siRNA delivery to the liver (Onpattro) and their use in the Pfizer-BioNTech …

Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

A framework predicting the rheological (storage and loss moduli, first normal stress
coefficient, and relaxation time) and transport (viscosity, diffusivity) properties of non …

Compared to top-down coarse-grained (CG) models, bottom-up approaches are capable of
offering higher structural fidelity. This fidelity results from the tight link to a higher resolution …

We study and compare four coarse-grained models of cis-1, 4-polyisoprene distinguished by
mapping schemes for locating superatoms. First, coarse-grained potentials are obtained by …

Lipidoid nanoparticles (LNPs) have transformed the field of drug delivery and are clinically
used for the delivery of nucleic acids to liver and muscle targets. Post-intravenous …

In this work, we present a first-principles theoretical framework for the description of
structural and dynamical behaviors of ionic liquids. This framework applies the self …

Coarse-grained (CG) models informed from molecular dynamics simulations provide a way
to represent the structure of an underlying all-atom (AA) model by deriving an effective …

It is now widely accepted that multiscale modelling is the key to success in computational
materials science. It is simply not possible, from a computational point of view, to study a …

We study a united-atom model of the ionic liquid 1-butyl-1-methylpyrrolidinium bis
(trifluoromethyl) sulfonylamide to determine to what extent there exist curves in the phase …