CBE

Abstract: One of the main challenges in the molecular sciences is identifying promising candidates for a target application given the virtually limitless number of possibilities. Computer simulations and machine learning (ML) are integral tools to survey the vast molecular landscape and the thermodynamic conditions to evaluate their performance. Broadly, a typical pipeline for molecular characterization, […]

Abstract: Cobalt, nickel, and lithium are essential ingredients in today’s lithium-ion batteries (LIBs), but their continued use presents economic, ethical, and environmental challenges. Society must now begin to consider the implications of a LIB’s full life cycle, including the carbon footprint, the economic and environmental costs, and material access. These challenges motivate the case for […]

Abstract: A chemical process transforms feed materials into desired products, necessitating the exchange of heat and work between the process and the environment. Optimizing process performance requires careful selection of chemical pathways, process parameters, and heat/workflows. The reversible process sets the upper-performance limit for sustainable design, thereby setting a target for process design. We propose […]

Abstract: The posttranslational modifications (PTMs) in RiPPs (ribosomally synthesized and post-translationally modified peptides) dictate their 3D structure and their bioactivity. An underlying structural feature of many RiPPs is macrocyclization, installed by a growing number of different enzymatic strategies. Another common class of PTM in RiPPs is backbone modification, such as the formation of thiazol(in)es and […]