Carbonated beverages are widely enjoyed in spare time, yet there remain many physical and chemical processes clouded at the molecular level. In this report, we employ molecular dynamics simulations to estimate the diffusion coefficients of CO and the molecular origin of its variations in three model systems with characteristic features of champagnes, sugar-based cola drinks, and club sodas. The computed diffusion coefficients of CO are in good agreement with experimental data. Analyses of hydrogen bonding and the solvent's structural and dynamic properties reveal that the change of CO diffusion coefficient is closely associated with the diffusional behavior of the solvent water itself, as a result of changes in the number and strength of hydrogen bonding interactions among the species and solvent.
Antibiotic resistance is a major public health concern. Antibiotic combinations, offering better efficacy at lower doses, are a useful way to handle this problem. However, it is difficult for us to find effective antibiotic combinations in the vast chemical space. Herein, we propose a graph learning framework to predict synergistic antibiotic combinations. In this model, a network proximity method combined with network propagation was used to quantify the relationships of drug pairs, and we found that synergistic antibiotic combinations tend to have smaller network proximity. Therefore, network proximity can be used for building an affinity matrix. Subsequently, the affinity matrix was fed into a graph regularization model to predict potential synergistic antibiotic combinations. Compared with existing methods, our model shows a better performance in the prediction of synergistic antibiotic combinations and interpretability.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.