Multivalent proteins and nucleic acids, collectively referred to as multivalent associative
biomacromolecules, provide the driving forces for the formation and compositional …

By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

Contemporary graph learning algorithms are not well-suited for large molecules since they
do not consider the hierarchical interactions among the atoms, which are essential to …

A grand challenge in polymer science lies in the predictive design of new polymeric
materials with targeted functionality. However, de novo design of functional polymers is …

A fundamental endeavour in macromolecular science is the control of molecular-level
complexity, including molecular weight distribution, end groups and architecture. Since the …

Phase separation is a fundamental phenomenon leading to spatially heterogeneous
material distribution, which is critical in nature, biology, material science, and industry. In …

Computer-aided molecular design and protein engineering emerge as promising and active
subjects in bioengineering and biotechnological applications. On one hand, due to the …

In this work, we extend an approach to coarse-grained (CG) modeling for polymer melts in
which the conservative potential is parametrized using the iterative Boltzmann inversion (IBI) …

Polymer nanocomposites (PNCs) are significant for modern and future applications owing to
their multifunctionality promoted by morphology and tailored interfaces between the …

Coarse-grained (CG) simulation models of condensed-phase systems can be derived with
well-established methods that perform coarsegraining in space and provide an effective …