Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

The possible link between hIAPP accumulation and β-cell death in diabetic patients has
inspired numerous studies focusing on amyloid structures and aggregation pathways of this …

Hierarchical materials that exhibit order over multiple length scales are ubiquitous in nature.
Because hierarchy gives rise to unique properties and functions, many have sought …

Geometric deep learning has been revolutionizing the molecular modeling field. Despite the
state-of-the-art neural network models are approaching ab initio accuracy for molecular …

In amyloid aggregation diseases soluble proteins coalesce into a wide array of undesirable
structures, ranging through oligomers and prefibrillar assemblies to highly ordered amyloid …

Peptide‐based drugs offer high specificity, potency, and selectivity. However, their inherent
flexibility and differences in conformational preferences between their free and bound states …

Proteins are dynamic molecules that can transition between a potentially wide range of
structures comprising their conformational ensemble. The nature of these conformations and …

Abstract Type 2 diabetes (T2D), a chronic metabolic disease characterized by
hyperglycemia, results in significant disease burden and financial costs globally. Whilst the …

Abstract Treatment of microbial‐associated infections continues to be hampered by impaired
antibacterial efficiency and the variability in nanomedicines. Herein, an octapeptide library …

Molecular dynamics (MD) simulations are a powerful tool to follow the time evolution of
biomolecular motions in atomistic resolution. However, the high computational demand of …