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

Mechanical deformability underpins many of the advantages of organic semiconductors. The
mechanical properties of these materials are, however, diverse, and the molecular …

Adipic acid is an important building block of polymers, and is commercially produced by
thermo-catalytic oxidation of ketone-alcohol oil (a mixture of cyclohexanol and …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

Polymer adhesion is ubiquitous in both the natural world and human technology. It is also a
complex multiscale phenomenon, such that the solution of adhesion problems requires a …

The Martini model, a coarse-grained force field for biomolecular simulations, has found a
broad range of applications since its release a decade ago. Based on a building block …

The Martini coarse-grained force field has been successfully used for simulating a wide
range of (bio) molecular systems. Recent progress in our ability to test the model against …

Machine learning encompasses tools and algorithms that are now becoming popular in
almost all scientific and technological fields. This is true for molecular dynamics as well …

The conversion of coarse-grained to atomistic models is an important step in obtaining
insight about atomistic scale processes from coarse-grained simulations. For this process …