Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

By focusing on essential features, while averaging over less important details, coarse-
grained (CG) models provide significant computational and conceptual advantages with …

Multiscale modelling of soft matter is an emerging field that has made rapid progress in the
past decade. Several methods for systematic coarse-graining of molecular liquids and soft …

Coarse-grained (CG) models enable highly efficient simulations of complex processes that
cannot be effectively studied with more detailed models. CG models are often parameterized …

The present work investigates the capability of bottom-up coarse-graining (CG) methods for
accurately modeling both structural and thermodynamic properties of all-atom (AA) models …

In the last few decades, computer simulations have become a fundamental tool in the field of
soft matter science, allowing researchers to investigate the properties of a large variety of …

A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer).
I. General theory and model | The Journal of Chemical Physics | AIP Publishing Skip to Main …

RNAs form complex secondary and three-dimensional structures, and their biological
functions highly rely on their structures and dynamics. Here we developed a general coarse …

We cast the acceleration of the dynamics of coarse-grained polymer models, or, conversely,
the decrease in monomer friction in terms of excess entropy differences between different …

Deriving transferable pair potentials from experimental neutron and X-ray scattering
measurements has been a longstanding challenge in condensed matter physics. State-of …