Automated Search For The Low‐Lying Energy Isomers of Rhamnolipids and Related Organometallic Complexes. Issue 16 (21st June 2022) - Dobler, Leticia
Abstract: Rhamnolipids (RMLs) are a widely studied biosurfactant due to their high biodegradability and environmentally friendly production. However, the knowledge of the structure‐property relationship of RMLs is imperative for the design of highly efficient applications. Aiming to a better understanding of it at a molecular level, we performed an automated search for low energy structures of the most abundant RMLs, namely, Rha‐C10, Rha‐C10 ‐C10, Rha‐Rha‐C10 and Rha‐Rha‐C10 ‐C10 and their respective C2 ‐congeners. Besides that, selected neutral metal complexes were also considered. We found that several low‐energy congeners have internal hydrogen bonds. Moreover, geometries in "closed" conformation were always more stable than "open" ones. Finally, the energy diferences between open and closed conformations of K +, Ni 2+, Cu 2+ and Zn 2+ complexes were found to be 23.5 kcal mol −1, 62.8 kcal mol −1, 24.3 kcal mol −1 and 41.6 kcal mol −1, respectively, indicating a huge structural reorganization after the complex formation. Abstract : The rhamnolipid structural zoo . DFT and (meta)dynamics calculations are used to explore the chemical space of rhamnolipids and related organometallic complexes.