Coarse-grained (CG) protein models have become indispensable tools for studying many
biological protein details, from conformational dynamics to the organization of protein macro …

The complexity of biological systems and processes, spanning molecular to macroscopic
scales, necessitates the use of multiscale simulations to get a comprehensive …

Many proteins contain more than one folded domain, and such modular multi‐domain
proteins help expand the functional repertoire of proteins. Because of their larger size and …

Coarse-grained molecular dynamics simulations enable the modeling of increasingly
complex systems at millisecond timescales. The transferable coarse-grained force field …

In chromatin replication, faithful recycling of histones from parental DNA to replicated strands
is essential for maintaining epigenetic information across generations. A previous …

α-Synuclein (α-syn) is a 140 amino acid intrinsically disordered protein (IDP) and the
primary component of cytotoxic oligomers implicated in the etiology of Parkinson's disease …

Coarse-grained modeling has become an important tool to supplement experimental
measurements, allowing access to spatio-temporal scales beyond all-atom based …

Intrinsically disordered proteins (IDPs) pose challenges to conventional experimental
techniques due to their large-scale conformational fluctuations and transient structural …

Exascale supercomputers have opened the door to dynamic simulations, facilitated by AI/ML
techniques, that model biomolecular motions over unprecedented length and time scales …

Biomolecular condensates composed of highly charged biomolecules, such as DNA, RNA,
chromatin, and nucleic-acid binding proteins, are ubiquitous in the cell nucleus. The …