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RNA is critical to a broad spectrum of biological and viral processes. This functional diversity is a result of their dynamic nature; the variety of three-dimensional structures that they can fold into; and a host of post-transcriptional chemical modifications. While there are many experimental techniques to study the structural dynamics of biomolecules, molecular dynamics simulations (MDS) play a significant role in complementing experimental data and providing mechanistic insights. The accuracy of the results obtained from MDS is determined by the underlying physical models i.e., the force-fields, that steer the simulations. Though RNA force-fields have received a lot of attention in the last decade, they still lag compared to their protein counterparts. The chemical diversity imparted by the RNA modifications adds another layer of complexity to an already challenging problem. Insight into the effect of RNA modifications upon RNA folding and dynamics is lacking due to the insufficiency or absence of relevant experimental data. This review provides an overview of the state of MDS of modified RNA, focusing on the challenges in parameterization of RNA modifications as well as insights into relevant reference experiments necessary for their calibration. 

The discovery of layered materials with potentially unique electrical and chemical properties has become a major focus of materials research in the past decade. 2D II–VI layered hybrids (LHs) are a family of ligand‐protected layered materials capable of isolation in few‐layer form and possess emissive and electronic properties of potential relevance to semiconductor device technologies. The authors showed previously that, akin to black phosphorus and transition metal dichalcogenides, 2D II–VI LHs are sensitive to ambient atmospheric conditions. However, the causes for degradation of these ligand‐protected materials remain unclear. Using ZnSe‐based LHs, it is shown herein that the stability of these materials is related to the length and chemistry of the organic ligands coordinated to the LH surfaces. Furthermore, exposure to isotopically enriched H₂¹⁸O and¹⁸O₂reveals that H₂O and O₂are both reactants contributing to ZnSe‐LH degradation. An H₂O‐initiated degradation pathway is proposed and is supported by density functional theory calculations. The findings contribute to the discovery of protection strategies for layered materials and elucidate a degradation pathway that may also be applicable to other layered materials.